CID 978975

332907-37-6

Structural Information

Molecular Formula
C24H22N4O2S
SMILES
COC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2S/c1-30-21-15-9-8-14-20(21)25-23(29)17-31-24-27-26-22(16-18-10-4-2-5-11-18)28(24)19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,25,29)
InChIKey
ZUMYTTOLENTFNQ-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14636 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15364 202.0
[M+Na]+ 453.13558 209.0
[M-H]- 429.13908 211.1
[M+NH4]+ 448.18018 209.1
[M+K]+ 469.10952 201.5
[M+H-H2O]+ 413.14362 190.4
[M+HCOO]- 475.14456 218.3
[M+CH3COO]- 489.16021 210.4
[M+Na-2H]- 451.12103 202.1
[M]+ 430.14581 205.6
[M]- 430.14691 205.6
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.