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
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References

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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 151.9
[M+Na]+ 271.02447 168.0
[M+NH4]+ 266.06907 159.6
[M+K]+ 286.99841 161.0
[M-H]- 247.02797 154.6
[M+Na-2H]- 269.00992 160.7
[M]+ 248.03470 155.3
[M]- 248.03580 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.