CID 3800932

539810-16-7

Structural Information

Molecular Formula
C24H22N4OS2
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C24H22N4OS2/c1-18-12-14-19(15-13-18)25-23(29)17-31-24-27-26-22(16-30-21-10-6-3-7-11-21)28(24)20-8-4-2-5-9-20/h2-15H,16-17H2,1H3,(H,25,29)
InChIKey
CCBMNNDTBPVOOE-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-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

446.1235 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13078 199.3
[M+Na]+ 469.11272 214.3
[M+NH4]+ 464.15732 206.9
[M+K]+ 485.08666 203.2
[M-H]- 445.11622 207.1
[M+Na-2H]- 467.09817 210.4
[M]+ 446.12295 204.7
[M]- 446.12405 204.7
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.