CID 1266429

2-[(3-amino-1h-1,2,4-triazol-5-yl)sulfanyl]-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C11H10F3N5OS
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=NNC(=N2)N
InChI
InChI=1S/C11H10F3N5OS/c12-11(13,14)6-3-1-2-4-7(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
CRWUDNPCTKXGOK-UHFFFAOYSA-N
Compound name
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 163.8
[M+Na]+ 340.04504 172.3
[M-H]- 316.04854 161.8
[M+NH4]+ 335.08964 175.2
[M+K]+ 356.01898 166.1
[M+H-H2O]+ 300.05308 153.1
[M+HCOO]- 362.05402 175.7
[M+CH3COO]- 376.06967 203.2
[M+Na-2H]- 338.03049 164.7
[M]+ 317.05527 159.3
[M]- 317.05637 159.3
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.