CID 3679164

538336-84-4

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
C1=CC=C(C=C1)CNC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S/c30-24(26-16-20-10-4-1-5-11-20)19-32-25-28-27-23(18-31-22-14-8-3-9-15-22)29(25)17-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,26,30)
InChIKey
FSYSZLOHTVBPDZ-UHFFFAOYSA-N
Compound name
N-benzyl-2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.162 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.169276 204.8
[M+Na]+ 467.151218 210.4
[M-H]- 443.154724 213.2
[M+NH4]+ 462.195823 210.9
[M+K]+ 483.125158 202.7
[M+H-H2O]+ 427.159260 192.8
[M+HCOO]- 489.160201 220.7
[M+CH3COO]- 503.175851 212.4
[M+Na-2H]- 465.136666 205.3
[M]+ 444.16145142 208.2
[M]- 444.16254858 208.2
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.