CID 69673688

1379375-22-0

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
C1=CN=C(C(=C1C(=O)O)F)C(F)F
InChI
InChI=1S/C7H4F3NO2/c8-4-3(7(12)13)1-2-11-5(4)6(9)10/h1-2,6H,(H,12,13)
InChIKey
VLJWMPUMFULRAR-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-3-fluoropyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

191.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.026686 131.7
[M+Na]+ 214.008628 141.3
[M-H]- 190.012134 129.4
[M+NH4]+ 209.053233 149.3
[M+K]+ 229.982568 138.9
[M+H-H2O]+ 174.016670 123.2
[M+HCOO]- 236.017611 149.6
[M+CH3COO]- 250.033261 180.8
[M+Na-2H]- 211.994076 135.0
[M]+ 191.01886142 127.7
[M]- 191.01995858 127.7
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