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]+ 445.16928 204.8
[M+Na]+ 467.15122 210.4
[M-H]- 443.15472 213.2
[M+NH4]+ 462.19582 210.9
[M+K]+ 483.12516 202.7
[M+H-H2O]+ 427.15926 192.8
[M+HCOO]- 489.16020 220.7
[M+CH3COO]- 503.17585 212.4
[M+Na-2H]- 465.13667 205.3
[M]+ 444.16145 208.2
[M]- 444.16255 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.