PubChemLite - N-(4-chloro-2-methoxy-5-methylphenyl)-2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C25H22Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H22Cl2N4O3S/c1-15-12-21(22(34-3)13-20(15)27)28-23(32)14-35-25-30-29-24(16-4-10-19(33-2)11-5-16)31(25)18-8-6-17(26)7-9-18/h4-13H,14H2,1-3H3,(H,28,32)

InChIKey

YABWSEYFYDBWAY-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	529.08628	221.8
[M+Na]+	551.06822	231.7
[M-H]-	527.07172	231.2
[M+NH4]+	546.11282	227.3
[M+K]+	567.04216	223.6
[M+H-H2O]+	511.07626	211.2
[M+HCOO]-	573.07720	228.0
[M+CH3COO]-	587.09285	229.5
[M+Na-2H]-	549.05367	217.7
[M]+	528.07845	232.2
[M]-	528.07955	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.08628

221.8

[M+Na]+

551.06822

231.7

[M-H]-

527.07172

231.2

[M+NH4]+

546.11282

227.3

[M+K]+

567.04216

223.6

[M+H-H2O]+

511.07626

211.2

[M+HCOO]-

573.07720

228.0

[M+CH3COO]-

587.09285

229.5

[M+Na-2H]-

549.05367

217.7

[M]+

528.07845

232.2

[M]-

528.07955

232.2

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

N-(4-chloro-2-methoxy-5-methylphenyl)-2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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