CID 734453

3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC1=CC(=NC(=N1)NC2=CC=CC(=C2)C(=O)O)C
InChI
InChI=1S/C13H13N3O2/c1-8-6-9(2)15-13(14-8)16-11-5-3-4-10(7-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
PYBQOOXFPKGJPP-UHFFFAOYSA-N
Compound name
3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

243.10077 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 154.5
[M+Na]+ 266.08999 163.0
[M-H]- 242.09349 158.0
[M+NH4]+ 261.13459 168.4
[M+K]+ 282.06393 159.0
[M+H-H2O]+ 226.09803 145.9
[M+HCOO]- 288.09897 175.7
[M+CH3COO]- 302.11462 194.5
[M+Na-2H]- 264.07544 159.9
[M]+ 243.10022 154.4
[M]- 243.10132 154.4
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

patents stripe