CID 3012517

Chembl368935

Structural Information

Molecular Formula
C19H18N2O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])CC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C19H18N2O4/c1-12-9-15-16(10-13(12)2)21(24)18(19(22)25-3)17(20(15)23)11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKey
BQGTYHUWGRTFCN-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.12665 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 180.4
[M+Na]+ 361.11587 190.0
[M-H]- 337.11937 185.1
[M+NH4]+ 356.16047 191.6
[M+K]+ 377.08981 180.3
[M+H-H2O]+ 321.12391 175.3
[M+HCOO]- 383.12485 198.8
[M+CH3COO]- 397.14050 204.0
[M+Na-2H]- 359.10132 185.3
[M]+ 338.12610 182.6
[M]- 338.12720 182.6
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.