CID 70700527

5,6-dichloropyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C5H2Cl2N2O2
SMILES
C1=NC(=C(C(=N1)Cl)Cl)C(=O)O
InChI
InChI=1S/C5H2Cl2N2O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,(H,10,11)
InChIKey
MEATVPFVKDQTSD-UHFFFAOYSA-N
Compound name
5,6-dichloropyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

191.94933 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.956606 128.6
[M+Na]+ 214.938548 140.0
[M-H]- 190.942054 128.3
[M+NH4]+ 209.983153 146.3
[M+K]+ 230.912488 135.7
[M+H-H2O]+ 174.946590 123.7
[M+HCOO]- 236.947531 140.3
[M+CH3COO]- 250.963181 177.1
[M+Na-2H]- 212.923996 134.9
[M]+ 191.94878142 131.2
[M]- 191.94987858 131.2
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