CID 21885875

1-(difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Structural Information

Molecular Formula
C7H5F2NO3
SMILES
C1=CC(=O)N(C=C1C(=O)O)C(F)F
InChI
InChI=1S/C7H5F2NO3/c8-7(9)10-3-4(6(12)13)1-2-5(10)11/h1-3,7H,(H,12,13)
InChIKey
AZMITOFROYTOFN-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-6-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

189.02374 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.031016 130.9
[M+Na]+ 212.012958 140.7
[M-H]- 188.016464 130.1
[M+NH4]+ 207.057563 148.6
[M+K]+ 227.986898 138.7
[M+H-H2O]+ 172.021000 123.3
[M+HCOO]- 234.021941 150.3
[M+CH3COO]- 248.037591 179.2
[M+Na-2H]- 209.998406 134.8
[M]+ 189.02319142 128.9
[M]- 189.02428858 128.9
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

patents stripe