CID 6490695

2-(4-chlorophenyl)-5-pyrimidinecarboxylic acid

Structural Information

Molecular Formula
C11H7ClN2O2
SMILES
C1=CC(=CC=C1C2=NC=C(C=N2)C(=O)O)Cl
InChI
InChI=1S/C11H7ClN2O2/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16/h1-6H,(H,15,16)
InChIKey
CYZDFCOGTAHKJY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

234.0196 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02688 145.9
[M+Na]+ 257.00882 155.9
[M-H]- 233.01232 149.0
[M+NH4]+ 252.05342 161.1
[M+K]+ 272.98276 150.7
[M+H-H2O]+ 217.01686 138.3
[M+HCOO]- 279.01780 162.1
[M+CH3COO]- 293.03345 186.0
[M+Na-2H]- 254.99427 152.3
[M]+ 234.01905 147.5
[M]- 234.02015 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe