PubChemLite - 482643-99-2 (C25H24ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H24ClN5OS/c1-17-8-6-9-18(2)24(17)28-23(32)16-33-25-30-29-22(31(25)21-12-4-3-5-13-21)15-27-20-11-7-10-19(26)14-20/h3-14,27H,15-16H2,1-2H3,(H,28,32)

InChIKey

MKUQCHSVLPLLCN-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)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]+	478.14628	213.7
[M+Na]+	500.12822	221.7
[M-H]-	476.13172	223.0
[M+NH4]+	495.17282	220.0
[M+K]+	516.10216	212.3
[M+H-H2O]+	460.13626	202.4
[M+HCOO]-	522.13720	225.7
[M+CH3COO]-	536.15285	221.4
[M+Na-2H]-	498.11367	212.3
[M]+	477.13845	218.8
[M]-	477.13955	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14628

213.7

[M+Na]+

500.12822

221.7

[M-H]-

476.13172

223.0

[M+NH4]+

495.17282

220.0

[M+K]+

516.10216

212.3

[M+H-H2O]+

460.13626

202.4

[M+HCOO]-

522.13720

225.7

[M+CH3COO]-

536.15285

221.4

[M+Na-2H]-

498.11367

212.3

[M]+

477.13845

218.8

[M]-

477.13955

218.8

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

482643-99-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe