CID 1499299

380588-18-1

Structural Information

Molecular Formula
C12H12F3N5OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2N)C(F)(F)F
InChI
InChI=1S/C12H12F3N5OS/c1-7-3-2-4-8(5-7)17-9(21)6-22-11-19-18-10(20(11)16)12(13,14)15/h2-5H,6,16H2,1H3,(H,17,21)
InChIKey
NKXJISACNWPKHG-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07147 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07875 169.6
[M+Na]+ 354.06069 178.9
[M-H]- 330.06419 169.1
[M+NH4]+ 349.10529 181.4
[M+K]+ 370.03463 173.3
[M+H-H2O]+ 314.06873 158.6
[M+HCOO]- 376.06967 182.5
[M+CH3COO]- 390.08532 209.7
[M+Na-2H]- 352.04614 169.5
[M]+ 331.07092 167.6
[M]- 331.07202 167.6
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.