CID 62959614

3-[(4-methylpyrimidin-2-yl)amino]benzoic acid

Structural Information

Molecular Formula
C12H11N3O2
SMILES
CC1=NC(=NC=C1)NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11N3O2/c1-8-5-6-13-12(14-8)15-10-4-2-3-9(7-10)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKey
MOYTUSIFWRQZSJ-UHFFFAOYSA-N
Compound name
3-[(4-methylpyrimidin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.08513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.092406 149.7
[M+Na]+ 252.074348 157.7
[M-H]- 228.077854 152.9
[M+NH4]+ 247.118953 163.8
[M+K]+ 268.048288 153.8
[M+H-H2O]+ 212.082390 141.0
[M+HCOO]- 274.083331 171.3
[M+CH3COO]- 288.098981 190.2
[M+Na-2H]- 250.059796 156.4
[M]+ 229.08458142 148.8
[M]- 229.08567858 148.8
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.