CID 2736305

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

Structural Information

Molecular Formula
C14H15N3O2
SMILES
CC1=CC(=NC(=N1)N(C)C2=CC=CC(=C2)C(=O)O)C
InChI
InChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19)
InChIKey
RBXVYGAOARRNSJ-UHFFFAOYSA-N
Compound name
3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.11642 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.12370 158.4
[M+Na]+ 280.10564 166.5
[M-H]- 256.10914 163.1
[M+NH4]+ 275.15024 172.3
[M+K]+ 296.07958 163.7
[M+H-H2O]+ 240.11368 149.4
[M+HCOO]- 302.11462 179.8
[M+CH3COO]- 316.13027 200.8
[M+Na-2H]- 278.09109 162.5
[M]+ 257.11587 159.9
[M]- 257.11697 159.9
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