CID 403952

Nsc719718

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C)C(=O)OC
InChI
InChI=1S/C13H14N2O4/c1-7-5-10-11(6-8(7)2)15(18)12(13(16)19-4)9(3)14(10)17/h5-6H,1-4H3
InChIKey
XTYCQNLUNFQSOO-UHFFFAOYSA-N
Compound name
methyl 3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

262.09537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 156.3
[M+Na]+ 285.084588 167.9
[M-H]- 261.088094 158.5
[M+NH4]+ 280.129193 171.5
[M+K]+ 301.058528 160.1
[M+H-H2O]+ 245.092630 153.9
[M+HCOO]- 307.093571 175.8
[M+CH3COO]- 321.109221 189.9
[M+Na-2H]- 283.070036 162.3
[M]+ 262.09482142 159.4
[M]- 262.09591858 159.4
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.