CID 3012522

Chembl368110

Structural Information

Molecular Formula
C17H12Cl2N2O4
SMILES
COC(=O)C1=C(N(C2=CC(=C(C=C2[N+]1=O)Cl)Cl)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C17H12Cl2N2O4/c1-25-17(22)16-15(7-10-5-3-2-4-6-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h2-6,8-9H,7H2,1H3
InChIKey
JRCTUXAINUBHBI-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.01743 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.02471 182.4
[M+Na]+ 401.00665 193.0
[M-H]- 377.01015 185.7
[M+NH4]+ 396.05125 193.0
[M+K]+ 416.98059 182.1
[M+H-H2O]+ 361.01469 178.7
[M+HCOO]- 423.01563 191.6
[M+CH3COO]- 437.03128 205.9
[M+Na-2H]- 398.99210 186.8
[M]+ 378.01688 187.3
[M]- 378.01798 187.3
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.