CID 3012520

Chembl178012

Structural Information

Molecular Formula
C17H14N2O4
SMILES
COC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C17H14N2O4/c1-23-17(20)16-15(11-12-7-3-2-4-8-12)18(21)13-9-5-6-10-14(13)19(16)22/h2-10H,11H2,1H3
InChIKey
PEMVWMRDZIBBOT-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.09537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10265 171.0
[M+Na]+ 333.08459 179.6
[M-H]- 309.08809 175.2
[M+NH4]+ 328.12919 182.6
[M+K]+ 349.05853 170.2
[M+H-H2O]+ 293.09263 165.8
[M+HCOO]- 355.09357 190.1
[M+CH3COO]- 369.10922 195.6
[M+Na-2H]- 331.07004 178.2
[M]+ 310.09482 171.6
[M]- 310.09592 171.6
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.