CID 3795395

539808-53-2

Structural Information

Molecular Formula
C26H26N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=CC=C4C)C
InChI
InChI=1S/C26H26N4OS2/c1-18-12-14-22(15-13-18)32-16-23-28-29-26(30(23)21-10-5-4-6-11-21)33-17-24(31)27-25-19(2)8-7-9-20(25)3/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
FSQLFGCPDTTYDV-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-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

474.15482 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16210 210.2
[M+Na]+ 497.14404 225.4
[M+NH4]+ 492.18864 217.4
[M+K]+ 513.11798 214.1
[M-H]- 473.14754 218.0
[M+Na-2H]- 495.12949 220.2
[M]+ 474.15427 215.7
[M]- 474.15537 215.7
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.