CID 139596364

Dtxsid401021461

Structural Information

Molecular Formula
C7H4F3NO5S
SMILES
C1=C(C=NC(=C1S(=O)(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO5S/c8-7(9,10)3-1-4(17(14,15)16)5(6(12)13)11-2-3/h1-2H,(H,12,13)(H,14,15,16)
InChIKey
OBHHINQLLCUMJL-UHFFFAOYSA-N
Compound name
3-sulfo-5-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

270.97623 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.98351 147.4
[M+Na]+ 293.96545 157.0
[M-H]- 269.96895 143.9
[M+NH4]+ 289.01005 161.2
[M+K]+ 309.93939 153.6
[M+H-H2O]+ 253.97349 139.5
[M+HCOO]- 315.97443 157.2
[M+CH3COO]- 329.99008 186.2
[M+Na-2H]- 291.95090 150.6
[M]+ 270.97568 145.9
[M]- 270.97678 145.9
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.