CID 3809929

540775-00-6

Structural Information

Molecular Formula
C22H21F3N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H21F3N4OS2/c1-3-11-29-19(13-31-18-9-7-15(2)8-10-18)27-28-21(29)32-14-20(30)26-17-6-4-5-16(12-17)22(23,24)25/h3-10,12H,1,11,13-14H2,2H3,(H,26,30)
InChIKey
AHAMNRVGRRKZQN-UHFFFAOYSA-N
Compound name
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-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

478.1109 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11818 207.4
[M+Na]+ 501.10012 215.9
[M-H]- 477.10362 209.3
[M+NH4]+ 496.14472 213.9
[M+K]+ 517.07406 206.0
[M+H-H2O]+ 461.10816 195.6
[M+HCOO]- 523.10910 213.2
[M+CH3COO]- 537.12475 234.3
[M+Na-2H]- 499.08557 203.4
[M]+ 478.11035 208.9
[M]- 478.11145 208.9
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.