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 206.9
[M-H]- 429.13908 209.5
[M+NH4]+ 448.18018 207.5
[M+K]+ 469.10952 199.4
[M+H-H2O]+ 413.14362 189.0
[M+HCOO]- 475.14456 217.1
[M+CH3COO]- 489.16021 208.9
[M+Na-2H]- 451.12103 201.7
[M]+ 430.14581 203.9
[M]- 430.14691 203.9
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.