PubChemLite - Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-alpha-methyl- (C28H28Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)C(=O)NC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C28H28Cl2N6O2S/c1-17(18-8-6-5-7-9-18)26(38)31-20-11-12-23(21(29)15-20)32-25(37)16-39-27-33-34-35-36(27)24-13-10-19(14-22(24)30)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,38)(H,32,37)

InChIKey

MFAKCZXNOPXPLZ-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-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]+	583.14443	234.0
[M+Na]+	605.12637	240.1
[M-H]-	581.12987	241.8
[M+NH4]+	600.17097	235.3
[M+K]+	621.10031	232.0
[M+H-H2O]+	565.13441	223.0
[M+HCOO]-	627.13535	235.7
[M+CH3COO]-	641.15100	254.7
[M+Na-2H]-	603.11182	230.9
[M]+	582.13660	240.9
[M]-	582.13770	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.14443

234.0

[M+Na]+

605.12637

240.1

[M-H]-

581.12987

241.8

[M+NH4]+

600.17097

235.3

[M+K]+

621.10031

232.0

[M+H-H2O]+

565.13441

223.0

[M+HCOO]-

627.13535

235.7

[M+CH3COO]-

641.15100

254.7

[M+Na-2H]-

603.11182

230.9

[M]+

582.13660

240.9

[M]-

582.13770

240.9

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-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe