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]+ 230.09241 150.3
[M+Na]+ 252.07435 163.8
[M+NH4]+ 247.11895 157.1
[M+K]+ 268.04829 157.9
[M-H]- 228.07785 153.1
[M+Na-2H]- 250.05980 158.8
[M]+ 229.08458 152.8
[M]- 229.08568 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.