CID 58516113

2-(difluoromethyl)isonicotinic acid

Structural Information

Molecular Formula
C7H5F2NO2
SMILES
C1=CN=C(C=C1C(=O)O)C(F)F
InChI
InChI=1S/C7H5F2NO2/c8-6(9)5-3-4(7(11)12)1-2-10-5/h1-3,6H,(H,11,12)
InChIKey
XBLKYGVQHXXTDM-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

173.02884 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.036116 129.7
[M+Na]+ 196.018058 138.2
[M-H]- 172.021564 128.4
[M+NH4]+ 191.062663 147.8
[M+K]+ 211.991998 136.3
[M+H-H2O]+ 156.026100 121.9
[M+HCOO]- 218.027041 148.6
[M+CH3COO]- 232.042691 176.7
[M+Na-2H]- 194.003506 134.2
[M]+ 173.02829142 126.5
[M]- 173.02938858 126.5
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