CID 3775240

539808-49-6

Structural Information

Molecular Formula
C25H24N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC=C4C
InChI
InChI=1S/C25H24N4OS2/c1-18-12-14-21(15-13-18)31-16-23-27-28-25(29(23)20-9-4-3-5-10-20)32-17-24(30)26-22-11-7-6-8-19(22)2/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKey
HPNZWTAJYCRISQ-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-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 204.7
[M+Na]+ 483.12838 219.8
[M+NH4]+ 478.17298 212.1
[M+K]+ 499.10232 208.6
[M-H]- 459.13188 212.5
[M+Na-2H]- 481.11383 215.3
[M]+ 460.13861 210.2
[M]- 460.13971 210.2
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.