CID 49768599

Methyl [4-(6,7-dichloro-3-cyano-1,4-dioxidoquinoxalin-2-yl)phenyl]acetate

Structural Information

Molecular Formula
C18H11Cl2N3O4
SMILES
COC(=O)CC1=CC=C(C=C1)C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])Cl)Cl)C#N
InChI
InChI=1S/C18H11Cl2N3O4/c1-27-17(24)6-10-2-4-11(5-3-10)18-16(9-21)22(25)14-7-12(19)13(20)8-15(14)23(18)26/h2-5,7-8H,6H2,1H3
InChIKey
GEVWWOMBBRAYOL-UHFFFAOYSA-N
Compound name
methyl 2-[4-(6,7-dichloro-3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.01266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01994 193.3
[M+Na]+ 426.00188 205.9
[M-H]- 402.00538 195.0
[M+NH4]+ 421.04648 201.6
[M+K]+ 441.97582 193.5
[M+H-H2O]+ 386.00992 183.0
[M+HCOO]- 448.01086 199.6
[M+CH3COO]- 462.02651 220.1
[M+Na-2H]- 423.98733 195.4
[M]+ 403.01211 192.7
[M]- 403.01321 192.7
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.