CID 71700034

2-chloro-5-fluoropyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C5H2ClFN2O2
SMILES
C1=C(C(=NC(=N1)Cl)C(=O)O)F
InChI
InChI=1S/C5H2ClFN2O2/c6-5-8-1-2(7)3(9-5)4(10)11/h1H,(H,10,11)
InChIKey
DDCOSFCREKKHNG-UHFFFAOYSA-N
Compound name
2-chloro-5-fluoropyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

175.97888 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98616 126.2
[M+Na]+ 198.96810 137.5
[M-H]- 174.97160 125.2
[M+NH4]+ 194.01270 144.1
[M+K]+ 214.94204 134.0
[M+H-H2O]+ 158.97614 119.7
[M+HCOO]- 220.97708 141.9
[M+CH3COO]- 234.99273 174.9
[M+Na-2H]- 196.95355 132.6
[M]+ 175.97833 126.8
[M]- 175.97943 126.8
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