CID 21941896

2,4-dichloro-5-pyrimidinecarboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

191.94933 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.95661 128.6
[M+Na]+ 214.93855 140.0
[M-H]- 190.94205 128.3
[M+NH4]+ 209.98315 146.3
[M+K]+ 230.91249 135.7
[M+H-H2O]+ 174.94659 123.7
[M+HCOO]- 236.94753 140.3
[M+CH3COO]- 250.96318 177.1
[M+Na-2H]- 212.92400 134.9
[M]+ 191.94878 131.2
[M]- 191.94988 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

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Patent stripe

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