CID 3378810

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

Structural Information

Molecular Formula
C25H24N4OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)C)C)C4=CC=CC=C4
InChI
InChI=1S/C25H24N4OS/c1-17-10-13-21(14-11-17)26-23(30)16-31-25-28-27-24(20-7-5-4-6-8-20)29(25)22-15-18(2)9-12-19(22)3/h4-15H,16H2,1-3H3,(H,26,30)
InChIKey
JPMRPEJPIGJDTE-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-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

428.16708 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17436 205.1
[M+Na]+ 451.15630 213.7
[M-H]- 427.15980 214.8
[M+NH4]+ 446.20090 213.0
[M+K]+ 467.13024 205.2
[M+H-H2O]+ 411.16434 193.9
[M+HCOO]- 473.16528 220.8
[M+CH3COO]- 487.18093 213.9
[M+Na-2H]- 449.14175 203.0
[M]+ 428.16653 208.6
[M]- 428.16763 208.6
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.