CID 671328

17174-03-7

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC1=CC(=NC(=N1)NC2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
ZVKKVDGNHFQSNX-UHFFFAOYSA-N
Compound name
2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

243.10077 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 154.5
[M+Na]+ 266.089988 163.0
[M-H]- 242.093494 158.0
[M+NH4]+ 261.134593 168.4
[M+K]+ 282.063928 159.0
[M+H-H2O]+ 226.098030 145.9
[M+HCOO]- 288.098971 175.7
[M+CH3COO]- 302.114621 194.5
[M+Na-2H]- 264.075436 159.9
[M]+ 243.10022142 154.4
[M]- 243.10131858 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