CID 2060075

2-({5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(4-methylphenyl)acetamide

Structural Information

Molecular Formula
C25H24ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=C(C(=CC=C4)Cl)C
InChI
InChI=1S/C25H24ClN5OS/c1-17-11-13-19(14-12-17)28-24(32)16-33-25-30-29-23(31(25)20-7-4-3-5-8-20)15-27-22-10-6-9-21(26)18(22)2/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKey
XZQKZJPSRBMNSE-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.139 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.