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

11
Patents

257.11642 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.123696 158.4
[M+Na]+ 280.105638 166.5
[M-H]- 256.109144 163.1
[M+NH4]+ 275.150243 172.3
[M+K]+ 296.079578 163.7
[M+H-H2O]+ 240.113680 149.4
[M+HCOO]- 302.114621 179.8
[M+CH3COO]- 316.130271 200.8
[M+Na-2H]- 278.091086 162.5
[M]+ 257.11587142 159.9
[M]- 257.11696858 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