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]+ 325.11828 175.7
[M+Na]+ 347.10022 184.9
[M-H]- 323.10372 180.2
[M+NH4]+ 342.14482 187.1
[M+K]+ 363.07416 175.3
[M+H-H2O]+ 307.10826 170.6
[M+HCOO]- 369.10920 194.5
[M+CH3COO]- 383.12485 199.8
[M+Na-2H]- 345.08567 181.8
[M]+ 324.11045 177.2
[M]- 324.11155 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.