CID 139597294

Dtxsid101028501

Structural Information

Molecular Formula
C7H3ClF3NO3
SMILES
C1=C(C(=O)NC(=C1Cl)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO3/c8-3-1-2(7(9,10)11)5(13)12-4(3)6(14)15/h1H,(H,12,13)(H,14,15)
InChIKey
UIKWSXJKVFZINB-UHFFFAOYSA-N
Compound name
3-chloro-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

240.97536 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98264 137.8
[M+Na]+ 263.96458 149.5
[M-H]- 239.96808 134.8
[M+NH4]+ 259.00918 154.1
[M+K]+ 279.93852 144.4
[M+H-H2O]+ 223.97262 131.2
[M+HCOO]- 285.97356 149.6
[M+CH3COO]- 299.98921 183.4
[M+Na-2H]- 261.95003 141.7
[M]+ 240.97481 135.2
[M]- 240.97591 135.2
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.