CID 63679839

2,2-difluoro-2-(pyridin-4-yl)acetic acid

Structural Information

Molecular Formula

C₇H₅F₂NO₂

SMILES

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

InChI

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

InChIKey

UXTFZNJZPAMSTD-UHFFFAOYSA-N

Compound name

2,2-difluoro-2-pyridin-4-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 173.02884 Da
Monoisotopic Mass: 1.1
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	130.2
[M+Na]+	196.01806	138.5
[M-H]-	172.02156	128.8
[M+NH4]+	191.06266	148.2
[M+K]+	211.99200	136.5
[M+H-H2O]+	156.02610	122.8
[M+HCOO]-	218.02704	148.6
[M+CH3COO]-	232.04269	175.0
[M+Na-2H]-	194.00351	137.4
[M]+	173.02829	126.7
[M]-	173.02939	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe