CID 1163423

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

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S/c1-19-10-8-9-15-22(19)26-24(30)18-32-25-28-27-23(17-31-21-13-6-3-7-14-21)29(25)16-20-11-4-2-5-12-20/h2-15H,16-18H2,1H3,(H,26,30)
InChIKey
JTILVISHPVQSOM-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16928 206.1
[M+Na]+ 467.15122 212.5
[M-H]- 443.15472 214.9
[M+NH4]+ 462.19582 212.5
[M+K]+ 483.12516 204.8
[M+H-H2O]+ 427.15926 194.2
[M+HCOO]- 489.16020 222.0
[M+CH3COO]- 503.17585 214.0
[M+Na-2H]- 465.13667 205.7
[M]+ 444.16145 209.9
[M]- 444.16255 209.9
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.