CID 1163405

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

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S/c1-19-12-14-21(15-13-19)26-24(30)18-32-25-28-27-23(17-31-22-10-6-3-7-11-22)29(25)16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,26,30)
InChIKey
FUJKKPYWUQUBFQ-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-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

444.162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.169276 206.1
[M+Na]+ 467.151218 212.5
[M-H]- 443.154724 214.9
[M+NH4]+ 462.195823 212.5
[M+K]+ 483.125158 204.8
[M+H-H2O]+ 427.159260 194.2
[M+HCOO]- 489.160201 222.0
[M+CH3COO]- 503.175851 214.0
[M+Na-2H]- 465.136666 205.7
[M]+ 444.16145142 209.9
[M]- 444.16254858 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.