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
6
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]+ 254.009316 145.0
[M+Na]+ 275.991258 154.4
[M-H]- 251.994764 142.8
[M+NH4]+ 271.035863 160.6
[M+K]+ 291.965198 151.1
[M+H-H2O]+ 235.999300 136.7
[M+HCOO]- 298.000241 156.0
[M+CH3COO]- 312.015891 188.5
[M+Na-2H]- 273.976706 145.7
[M]+ 253.00149142 143.7
[M]- 253.00258858 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.