PubChemLite - Benzamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2-chloro- (C26H23Cl3N6O2S)

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)C4=CC=CC=C4Cl)Cl)Cl

InChI

InChI=1S/C26H23Cl3N6O2S/c1-26(2,3)15-8-11-22(20(29)12-15)35-25(32-33-34-35)38-14-23(36)31-21-10-9-16(13-19(21)28)30-24(37)17-6-4-5-7-18(17)27/h4-13H,14H2,1-3H3,(H,30,37)(H,31,36)

InChIKey

OGZLFCSFZHGAEZ-UHFFFAOYSA-N

Compound name

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

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]+	589.07418	231.7
[M+Na]+	611.05612	239.5
[M-H]-	587.05962	238.7
[M+NH4]+	606.10072	233.4
[M+K]+	627.03006	231.4
[M+H-H2O]+	571.06416	221.0
[M+HCOO]-	633.06510	229.6
[M+CH3COO]-	647.08075	236.6
[M+Na-2H]-	609.04157	228.5
[M]+	588.06635	239.0
[M]-	588.06745	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.07418

231.7

[M+Na]+

611.05612

239.5

[M-H]-

587.05962

238.7

[M+NH4]+

606.10072

233.4

[M+K]+

627.03006

231.4

[M+H-H2O]+

571.06416

221.0

[M+HCOO]-

633.06510

229.6

[M+CH3COO]-

647.08075

236.6

[M+Na-2H]-

609.04157

228.5

[M]+

588.06635

239.0

[M]-

588.06745

239.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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