CID 84654803

2,2-difluoro-2-(pyrimidin-2-yl)acetic acid

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

17
Patents

174.02408 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.031356 130.3
[M+Na]+ 197.013298 139.1
[M-H]- 173.016804 127.6
[M+NH4]+ 192.057903 146.9
[M+K]+ 212.987238 137.1
[M+H-H2O]+ 157.021340 122.1
[M+HCOO]- 219.022281 147.7
[M+CH3COO]- 233.037931 174.8
[M+Na-2H]- 194.998746 138.1
[M]+ 174.02353142 127.0
[M]- 174.02462858 127.0
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