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]+ 249.042526 150.4
[M+Na]+ 271.024468 161.0
[M-H]- 247.027974 153.8
[M+NH4]+ 266.069073 165.4
[M+K]+ 286.998408 155.6
[M+H-H2O]+ 231.032510 142.9
[M+HCOO]- 293.033451 166.3
[M+CH3COO]- 307.049101 190.2
[M+Na-2H]- 269.009916 155.5
[M]+ 248.03470142 152.8
[M]- 248.03579858 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.