CID 3012518

Chembl354909

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC1=CC2=C(C=C1)N(C(=C([N+]2=O)C(=O)OC)CC3=CC=CC=C3)[O-]
InChI
InChI=1S/C18H16N2O4/c1-12-8-9-14-15(10-12)20(23)17(18(21)24-2)16(19(14)22)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKey
KRZHFPJGQQMGEV-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-7-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.111 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 175.7
[M+Na]+ 347.100218 184.9
[M-H]- 323.103724 180.2
[M+NH4]+ 342.144823 187.1
[M+K]+ 363.074158 175.3
[M+H-H2O]+ 307.108260 170.6
[M+HCOO]- 369.109201 194.5
[M+CH3COO]- 383.124851 199.8
[M+Na-2H]- 345.085666 181.8
[M]+ 324.11045142 177.2
[M]- 324.11154858 177.2
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.