CID 1051914

2-[(5-benzyl-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(2-methoxy-5-methylphenyl)acetamide

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S/c1-18-13-14-22(31-2)21(15-18)26-24(30)17-32-25-28-27-23(16-19-9-5-3-6-10-19)29(25)20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKey
VKZSLFOXUDARDG-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.162 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16928 207.2
[M+Na]+ 467.15122 214.5
[M-H]- 443.15472 216.5
[M+NH4]+ 462.19582 213.9
[M+K]+ 483.12516 206.8
[M+H-H2O]+ 427.15926 195.5
[M+HCOO]- 489.16020 223.0
[M+CH3COO]- 503.17585 215.4
[M+Na-2H]- 465.13667 206.0
[M]+ 444.16145 211.5
[M]- 444.16255 211.5
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.