PubChemLite - Acetamide, 2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[[[(phenylmethyl)amino]carbonyl]amino]phenyl]- (C27H27Cl2N7O2S)

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)NCC4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C27H27Cl2N7O2S/c1-27(2,3)18-9-12-23(21(29)13-18)36-26(33-34-35-36)39-16-24(37)32-22-11-10-19(14-20(22)28)31-25(38)30-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3,(H,32,37)(H2,30,31,38)

InChIKey

CZVIJRJWYGQIJX-UHFFFAOYSA-N

Compound name

N-[4-(benzylcarbamoylamino)-2-chlorophenyl]-2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

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]+	584.13968	234.4
[M+Na]+	606.12162	240.5
[M-H]-	582.12512	242.2
[M+NH4]+	601.16622	235.5
[M+K]+	622.09556	232.1
[M+H-H2O]+	566.12966	223.2
[M+HCOO]-	628.13060	238.4
[M+CH3COO]-	642.14625	255.6
[M+Na-2H]-	604.10707	233.7
[M]+	583.13185	240.8
[M]-	583.13295	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.13968

234.4

[M+Na]+

606.12162

240.5

[M-H]-

582.12512

242.2

[M+NH4]+

601.16622

235.5

[M+K]+

622.09556

232.1

[M+H-H2O]+

566.12966

223.2

[M+HCOO]-

628.13060

238.4

[M+CH3COO]-

642.14625

255.6

[M+Na-2H]-

604.10707

233.7

[M]+

583.13185

240.8

[M]-

583.13295

240.8

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

Acetamide, 2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[[[(phenylmethyl)amino]carbonyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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