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]+ 445.169276 207.2
[M+Na]+ 467.151218 214.5
[M-H]- 443.154724 216.5
[M+NH4]+ 462.195823 213.9
[M+K]+ 483.125158 206.8
[M+H-H2O]+ 427.159260 195.5
[M+HCOO]- 489.160201 223.0
[M+CH3COO]- 503.175851 215.4
[M+Na-2H]- 465.136666 206.0
[M]+ 444.16145142 211.5
[M]- 444.16254858 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.