CID 497239

Chembl421592

Structural Information

Molecular Formula
C16H19N4O4
SMILES
CC1=CC(=NC(=[N+]1C)N)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H18N4O4/c1-9-5-13(19-16(17)20(9)2)18-12-7-10(14(21)23-3)6-11(8-12)15(22)24-4/h5-8H,1-4H3,(H2,17,18,19)/p+1
InChIKey
IVCOOQNXLYDKCX-UHFFFAOYSA-O
Compound name
dimethyl 5-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.14062 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14790 178.2
[M+Na]+ 354.12984 186.0
[M-H]- 330.13334 183.2
[M+NH4]+ 349.17444 188.6
[M+K]+ 370.10378 177.8
[M+H-H2O]+ 314.13788 171.3
[M+HCOO]- 376.13882 199.4
[M+CH3COO]- 390.15447 208.7
[M+Na-2H]- 352.11529 182.0
[M]+ 331.14007 179.9
[M]- 331.14117 179.9
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

No patent data available for this compound.