CID 55114861

2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H9ClN2O2
SMILES
CC1=CC(=NC(=N1)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H9ClN2O2/c1-7-6-10(12(16)17)15-11(14-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17)
InChIKey
CRDHWIYPFSAPNL-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.03525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04253 150.4
[M+Na]+ 271.02447 161.0
[M-H]- 247.02797 153.8
[M+NH4]+ 266.06907 165.4
[M+K]+ 286.99841 155.6
[M+H-H2O]+ 231.03251 142.9
[M+HCOO]- 293.03345 166.3
[M+CH3COO]- 307.04910 190.2
[M+Na-2H]- 269.00992 155.5
[M]+ 248.03470 152.8
[M]- 248.03580 152.8
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.