CID 3808999

538337-15-4

Structural Information

Molecular Formula
C26H23F3N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C26H23F3N4OS2/c1-17-9-11-22(12-10-17)35-15-23-31-32-25(33(23)21-8-3-5-18(2)13-21)36-16-24(34)30-20-7-4-6-19(14-20)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)
InChIKey
VRLWKTFCRLKQAZ-UHFFFAOYSA-N
Compound name
2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1265 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13378 216.4
[M+Na]+ 551.11572 226.8
[M+NH4]+ 546.16032 220.3
[M+K]+ 567.08966 217.9
[M-H]- 527.11922 218.3
[M+Na-2H]- 549.10117 223.1
[M]+ 528.12595 219.1
[M]- 528.12705 219.1
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.