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

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)CCC4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C28H28Cl2N6O2S/c1-28(2,3)19-10-13-24(22(30)15-19)36-27(33-34-35-36)39-17-26(38)32-23-12-11-20(16-21(23)29)31-25(37)14-9-18-7-5-4-6-8-18/h4-8,10-13,15-16H,9,14,17H2,1-3H3,(H,31,37)(H,32,38)

InChIKey

HUSGPQWWXDEHAB-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-3-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	235.7
[M+Na]+	605.12637	242.2
[M-H]-	581.12987	243.3
[M+NH4]+	600.17097	237.0
[M+K]+	621.10031	233.4
[M+H-H2O]+	565.13441	224.3
[M+HCOO]-	627.13535	238.3
[M+CH3COO]-	641.15100	253.9
[M+Na-2H]-	603.11182	233.3
[M]+	582.13660	242.9
[M]-	582.13770	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.14443

235.7

[M+Na]+

605.12637

242.2

[M-H]-

581.12987

243.3

[M+NH4]+

600.17097

237.0

[M+K]+

621.10031

233.4

[M+H-H2O]+

565.13441

224.3

[M+HCOO]-

627.13535

238.3

[M+CH3COO]-

641.15100

253.9

[M+Na-2H]-

603.11182

233.3

[M]+

582.13660

242.9

[M]-

582.13770

242.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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