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

24
Patents

191.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02669 131.7
[M+Na]+ 214.00863 141.3
[M-H]- 190.01213 129.4
[M+NH4]+ 209.05323 149.3
[M+K]+ 229.98257 138.9
[M+H-H2O]+ 174.01667 123.2
[M+HCOO]- 236.01761 149.6
[M+CH3COO]- 250.03326 180.8
[M+Na-2H]- 211.99408 135.0
[M]+ 191.01886 127.7
[M]- 191.01996 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