PubChemLite - Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-.alpha.-dimethyl- (C29H30Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)C(C)(C)C4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C29H30Cl2N6O2S/c1-28(2,3)19-11-14-24(22(31)15-19)37-27(34-35-36-37)40-17-25(38)33-23-13-12-20(16-21(23)30)32-26(39)29(4,5)18-9-7-6-8-10-18/h6-16H,17H2,1-5H3,(H,32,39)(H,33,38)

InChIKey

DMQZQWXTNKEUBB-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methyl-2-phenylpropanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.16008	240.5
[M+Na]+	619.14202	246.7
[M-H]-	595.14552	248.4
[M+NH4]+	614.18662	241.3
[M+K]+	635.11596	238.6
[M+H-H2O]+	579.15006	229.4
[M+HCOO]-	641.15100	241.2
[M+CH3COO]-	655.16665	257.1
[M+Na-2H]-	617.12747	239.0
[M]+	596.15225	247.5
[M]-	596.15335	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.16008

240.5

[M+Na]+

619.14202

246.7

[M-H]-

595.14552

248.4

[M+NH4]+

614.18662

241.3

[M+K]+

635.11596

238.6

[M+H-H2O]+

579.15006

229.4

[M+HCOO]-

641.15100

241.2

[M+CH3COO]-

655.16665

257.1

[M+Na-2H]-

617.12747

239.0

[M]+

596.15225

247.5

[M]-

596.15335

247.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-.alpha.-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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