N-(5-chloro-2-methylphenyl)-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C24H20Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)Cl)C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H20Cl2N4OS/c1-15-3-11-20(12-4-15)30-23(17-6-9-18(25)10-7-17)28-29-24(30)32-14-22(31)27-21-13-19(26)8-5-16(21)2/h3-13H,14H2,1-2H3,(H,27,31)

InChIKey

MFUOYJCEKBUTEG-UHFFFAOYSA-N

Compound name

N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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]+	483.080776	212.6
[M+Na]+	505.062718	223.0
[M-H]-	481.066224	221.7
[M+NH4]+	500.107323	219.9
[M+K]+	521.036658	213.3
[M+H-H2O]+	465.070760	202.0
[M+HCOO]-	527.071701	218.7
[M+CH3COO]-	541.087351	220.7
[M+Na-2H]-	503.048166	209.0
[M]+	482.07295142	219.6
[M]-	482.07404858	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.080776

212.6

[M+Na]+

505.062718

223.0

[M-H]-

481.066224

221.7

[M+NH4]+

500.107323

219.9

[M+K]+

521.036658

213.3

[M+H-H2O]+

465.070760

202.0

[M+HCOO]-

527.071701

218.7

[M+CH3COO]-

541.087351

220.7

[M+Na-2H]-

503.048166

209.0

[M]+

482.07295142

219.6

[M]-

482.07404858

219.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe