CID 76963351

1384870-13-6

Structural Information

Molecular Formula
C8H6F3NO3S
SMILES
CS(=O)C1=C(N=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H6F3NO3S/c1-16(15)5-2-4(8(9,10)11)3-12-6(5)7(13)14/h2-3H,1H3,(H,13,14)
InChIKey
RQFCURAIFZONFT-UHFFFAOYSA-N
Compound name
3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

253.00204 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00932 145.0
[M+Na]+ 275.99126 154.4
[M-H]- 251.99476 142.8
[M+NH4]+ 271.03586 160.6
[M+K]+ 291.96520 151.1
[M+H-H2O]+ 235.99930 136.7
[M+HCOO]- 298.00024 156.0
[M+CH3COO]- 312.01589 188.5
[M+Na-2H]- 273.97671 145.7
[M]+ 253.00149 143.7
[M]- 253.00259 143.7
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.