CID 1163379

2-((4-benzyl-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl)thio)-n-phenylacetamide

Structural Information

Molecular Formula
C24H22N4O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2S/c29-23(25-20-12-6-2-7-13-20)18-31-24-27-26-22(17-30-21-14-8-3-9-15-21)28(24)16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H,25,29)
InChIKey
MODMTJZRCKDPMH-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14636 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15364 200.8
[M+Na]+ 453.13558 215.6
[M+NH4]+ 448.18018 207.6
[M+K]+ 469.10952 206.5
[M-H]- 429.13908 207.9
[M+Na-2H]- 451.12103 212.3
[M]+ 430.14581 205.4
[M]- 430.14691 205.4
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.