CID 20034170

4-chloro-6-methoxypyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C6H5ClN2O3
SMILES
COC1=C(C(=NC=N1)Cl)C(=O)O
InChI
InChI=1S/C6H5ClN2O3/c1-12-5-3(6(10)11)4(7)8-2-9-5/h2H,1H3,(H,10,11)
InChIKey
VQTOTBXZLOEKOH-UHFFFAOYSA-N
Compound name
4-chloro-6-methoxypyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

187.99887 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.006146 131.4
[M+Na]+ 210.988088 142.2
[M-H]- 186.991594 131.8
[M+NH4]+ 206.032693 148.9
[M+K]+ 226.962028 139.4
[M+H-H2O]+ 170.996130 125.6
[M+HCOO]- 232.997071 148.1
[M+CH3COO]- 247.012721 177.3
[M+Na-2H]- 208.973536 137.9
[M]+ 187.99832142 135.0
[M]- 187.99941858 135.0
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