CID 497237

Chembl107051

Structural Information

Molecular Formula
C14H15N4O4
SMILES
CC1=CC(=NC(=[N+]1C)N)NC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H14N4O4/c1-7-3-11(17-14(15)18(7)2)16-10-5-8(12(19)20)4-9(6-10)13(21)22/h3-6H,1-2H3,(H4,15,16,17,19,20,21,22)/p+1
InChIKey
NTHHGQVLNVBJLR-UHFFFAOYSA-O
Compound name
5-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10934 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11662 168.9
[M+Na]+ 326.09856 176.6
[M-H]- 302.10206 171.4
[M+NH4]+ 321.14316 178.8
[M+K]+ 342.07250 167.1
[M+H-H2O]+ 286.10660 162.9
[M+HCOO]- 348.10754 187.7
[M+CH3COO]- 362.12319 199.6
[M+Na-2H]- 324.08401 172.8
[M]+ 303.10879 166.5
[M]- 303.10989 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.