CID 3012521

Chembl180268

Structural Information

Molecular Formula
C17H13ClN2O4
SMILES
COC(=O)C1=C(N(C2=C([N+]1=O)C=C(C=C2)Cl)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C17H13ClN2O4/c1-24-17(21)16-15(9-11-5-3-2-4-6-11)19(22)13-8-7-12(18)10-14(13)20(16)23/h2-8,10H,9H2,1H3
InChIKey
BXTQMTBEOIXJOJ-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-7-chloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0564 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06368 177.1
[M+Na]+ 367.04562 187.0
[M-H]- 343.04912 181.1
[M+NH4]+ 362.09022 188.4
[M+K]+ 383.01956 176.5
[M+H-H2O]+ 327.05366 172.7
[M+HCOO]- 389.05460 191.5
[M+CH3COO]- 403.07025 200.5
[M+Na-2H]- 365.03107 183.1
[M]+ 344.05585 180.4
[M]- 344.05695 180.4
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.