CID 698450

326003-64-9

Structural Information

Molecular Formula
C11H10F3N5OS
SMILES
C1=CC(=CC(=C1)NC(=O)CSC2=NNC(=N2)N)C(F)(F)F
InChI
InChI=1S/C11H10F3N5OS/c12-11(13,14)6-2-1-3-7(4-6)16-8(20)5-21-10-17-9(15)18-19-10/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKey
CSDRGXGZORTGMI-UHFFFAOYSA-N
Compound name
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

317.05582 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06310 161.8
[M+Na]+ 340.04504 167.7
[M+NH4]+ 335.08964 164.9
[M+K]+ 356.01898 164.9
[M-H]- 316.04854 158.3
[M+Na-2H]- 338.03049 165.0
[M]+ 317.05527 161.4
[M]- 317.05637 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.