CID 4637719

538337-58-5

Structural Information

Molecular Formula
C25H24N4OS2
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)CSC4=CC=CC=C4
InChI
InChI=1S/C25H24N4OS2/c1-18-11-13-20(14-12-18)26-24(30)17-32-25-28-27-23(16-31-22-9-4-3-5-10-22)29(25)21-8-6-7-19(2)15-21/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKey
HYSVWZSSVUVRKC-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-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

460.13916 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14644 207.0
[M+Na]+ 483.12838 215.4
[M-H]- 459.13188 215.9
[M+NH4]+ 478.17298 214.0
[M+K]+ 499.10232 205.8
[M+H-H2O]+ 443.13642 196.9
[M+HCOO]- 505.13736 217.8
[M+CH3COO]- 519.15301 214.9
[M+Na-2H]- 481.11383 204.8
[M]+ 460.13861 211.0
[M]- 460.13971 211.0
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.