CID 19018478

6-chloro-2-methylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H5ClN2O2
SMILES
CC1=NC(=CC(=N1)Cl)C(=O)O
InChI
InChI=1S/C6H5ClN2O2/c1-3-8-4(6(10)11)2-5(7)9-3/h2H,1H3,(H,10,11)
InChIKey
MVQGBWJTCJZVPO-UHFFFAOYSA-N
Compound name
6-chloro-2-methylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

172.00395 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.011226 128.9
[M+Na]+ 194.993168 139.7
[M-H]- 170.996674 129.2
[M+NH4]+ 190.037773 147.1
[M+K]+ 210.967108 136.5
[M+H-H2O]+ 155.001210 123.2
[M+HCOO]- 217.002151 145.4
[M+CH3COO]- 231.017801 175.2
[M+Na-2H]- 192.978616 135.3
[M]+ 172.00340142 131.0
[M]- 172.00449858 131.0
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