CID 84654803

1780749-50-9

Structural Information

Molecular Formula

C₆H₄F₂N₂O₂

SMILES

C1=CN=C(N=C1)C(C(=O)O)(F)F

InChI

InChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-9-2-1-3-10-4/h1-3H,(H,11,12)

InChIKey

LREYSYPLWSVRHI-UHFFFAOYSA-N

Compound name

2,2-difluoro-2-pyrimidin-2-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 174.02408 Da
Monoisotopic Mass: 0.4
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]+	175.03136	130.3
[M+Na]+	197.01330	139.1
[M-H]-	173.01680	127.6
[M+NH4]+	192.05790	146.9
[M+K]+	212.98724	137.1
[M+H-H2O]+	157.02134	122.1
[M+HCOO]-	219.02228	147.7
[M+CH3COO]-	233.03793	174.8
[M+Na-2H]-	194.99875	138.1
[M]+	174.02353	127.0
[M]-	174.02463	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe