CID 97181390

1211541-32-0

Structural Information

Molecular Formula

C₇H₅F₂NO₂

SMILES

C1=CN=CC(=C1C(=O)O)C(F)F

InChI

InChI=1S/C7H5F2NO2/c8-6(9)5-3-10-2-1-4(5)7(11)12/h1-3,6H,(H,11,12)

InChIKey

OKPSCJCYJGRKRB-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 173.02884 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	174.03612	129.7
[M+Na]+	196.01806	138.2
[M-H]-	172.02156	128.4
[M+NH4]+	191.06266	147.8
[M+K]+	211.99200	136.3
[M+H-H2O]+	156.02610	121.9
[M+HCOO]-	218.02704	148.6
[M+CH3COO]-	232.04269	176.7
[M+Na-2H]-	194.00351	134.2
[M]+	173.02829	126.5
[M]-	173.02939	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe