PubChemLite - Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C27H26Cl2N6O2S)

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)CC4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C27H26Cl2N6O2S/c1-27(2,3)18-9-12-23(21(29)14-18)35-26(32-33-34-35)38-16-25(37)31-22-11-10-19(15-20(22)28)30-24(36)13-17-7-5-4-6-8-17/h4-12,14-15H,13,16H2,1-3H3,(H,30,36)(H,31,37)

InChIKey

KTGZGPZZLVZZHO-UHFFFAOYSA-N

Compound name

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

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]+	569.12878	231.9
[M+Na]+	591.11072	238.9
[M-H]-	567.11422	239.7
[M+NH4]+	586.15532	233.8
[M+K]+	607.08466	230.2
[M+H-H2O]+	551.11876	220.7
[M+HCOO]-	613.11970	234.8
[M+CH3COO]-	627.13535	237.3
[M+Na-2H]-	589.09617	229.9
[M]+	568.12095	238.8
[M]-	568.12205	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.12878

231.9

[M+Na]+

591.11072

238.9

[M-H]-

567.11422

239.7

[M+NH4]+

586.15532

233.8

[M+K]+

607.08466

230.2

[M+H-H2O]+

551.11876

220.7

[M+HCOO]-

613.11970

234.8

[M+CH3COO]-

627.13535

237.3

[M+Na-2H]-

589.09617

229.9

[M]+

568.12095

238.8

[M]-

568.12205

238.8

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]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe