CID 54594996

5-chloro-2-ethylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C7H7ClN2O2
SMILES
CCC1=NC=C(C(=N1)C(=O)O)Cl
InChI
InChI=1S/C7H7ClN2O2/c1-2-5-9-3-4(8)6(10-5)7(11)12/h3H,2H2,1H3,(H,11,12)
InChIKey
ZBPWKYUHOJPUKA-UHFFFAOYSA-N
Compound name
5-chloro-2-ethylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0196 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.026876 133.5
[M+Na]+ 209.008818 144.0
[M-H]- 185.012324 133.7
[M+NH4]+ 204.053423 151.2
[M+K]+ 224.982758 140.4
[M+H-H2O]+ 169.016860 127.7
[M+HCOO]- 231.017801 149.7
[M+CH3COO]- 245.033451 178.2
[M+Na-2H]- 206.994266 139.4
[M]+ 186.01905142 136.0
[M]- 186.02014858 136.0
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

No patent data available for this compound.