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]+ 431.153636 200.8
[M+Na]+ 453.135578 206.9
[M-H]- 429.139084 209.5
[M+NH4]+ 448.180183 207.5
[M+K]+ 469.109518 199.4
[M+H-H2O]+ 413.143620 189.0
[M+HCOO]- 475.144561 217.1
[M+CH3COO]- 489.160211 208.9
[M+Na-2H]- 451.121026 201.7
[M]+ 430.14581142 203.9
[M]- 430.14690858 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.