CID 3256955

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

Structural Information

Molecular Formula
C24H21N7OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C24H21N7OS/c1-17-11-13-18(14-12-17)25-23(32)16-33-24-28-27-22(31(24)19-7-3-2-4-8-19)15-30-21-10-6-5-9-20(21)26-29-30/h2-14H,15-16H2,1H3,(H,25,32)
InChIKey
PEHMSENOKHRMSC-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-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

455.15283 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16011 203.2
[M+Na]+ 478.14205 219.5
[M+NH4]+ 473.18665 209.1
[M+K]+ 494.11599 213.0
[M-H]- 454.14555 209.2
[M+Na-2H]- 476.12750 213.8
[M]+ 455.15228 207.7
[M]- 455.15338 207.7
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.