CID 3325074

539810-19-0

Structural Information

Molecular Formula
C24H22N4O2S2
SMILES
COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2S2/c1-30-20-12-8-9-18(15-20)25-23(29)17-32-24-27-26-22(16-31-21-13-6-3-7-14-21)28(24)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3,(H,25,29)
InChIKey
KJNXUQFGOBYVQB-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1184 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12568 205.2
[M+Na]+ 485.10762 212.9
[M-H]- 461.11112 213.9
[M+NH4]+ 480.15222 211.7
[M+K]+ 501.08156 204.2
[M+H-H2O]+ 445.11566 195.0
[M+HCOO]- 507.11660 216.7
[M+CH3COO]- 521.13225 213.0
[M+Na-2H]- 483.09307 204.5
[M]+ 462.11785 209.8
[M]- 462.11895 209.8
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.