CID 62100298

2-(2-chlorophenyl)-4-isopropylpyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C14H13ClN2O2
SMILES
CC(C)C1=NC(=NC=C1C(=O)O)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H13ClN2O2/c1-8(2)12-10(14(18)19)7-16-13(17-12)9-5-3-4-6-11(9)15/h3-8H,1-2H3,(H,18,19)
InChIKey
CJIZEKSVMXLPJA-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07384 158.9
[M+Na]+ 299.05578 168.2
[M-H]- 275.05928 162.0
[M+NH4]+ 294.10038 172.6
[M+K]+ 315.02972 162.9
[M+H-H2O]+ 259.06382 151.1
[M+HCOO]- 321.06476 173.1
[M+CH3COO]- 335.08041 197.0
[M+Na-2H]- 297.04123 161.8
[M]+ 276.06601 161.4
[M]- 276.06711 161.4
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

No patent data available for this compound.