CID 3837433

539811-36-4

Structural Information

Molecular Formula
C25H24N4O2S2
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)OC)CSC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S2/c1-18-8-6-10-20(14-18)29-23(16-32-22-12-4-3-5-13-22)27-28-25(29)33-17-24(30)26-19-9-7-11-21(15-19)31-2/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKey
HIHGJPCWFDHHOW-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.13406 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14134 208.0
[M+Na]+ 499.12328 222.6
[M+NH4]+ 494.16788 214.8
[M+K]+ 515.09722 211.9
[M-H]- 475.12678 215.3
[M+Na-2H]- 497.10873 218.2
[M]+ 476.13351 213.2
[M]- 476.13461 213.2
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.