CID 49768598

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

Structural Information

Molecular Formula
C19H15N3O5
SMILES
COC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C19H15N3O5/c1-26-14-7-8-15-16(10-14)21(24)17(11-20)19(22(15)25)13-5-3-12(4-6-13)9-18(23)27-2/h3-8,10H,9H2,1-2H3
InChIKey
PJTFIXMUHAUWIH-UHFFFAOYSA-N
Compound name
methyl 2-[4-(3-cyano-6-methoxy-4-oxido-1-oxoquinoxalin-1-ium-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.10117 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10845 189.5
[M+Na]+ 388.09039 200.0
[M-H]- 364.09389 191.9
[M+NH4]+ 383.13499 197.5
[M+K]+ 404.06433 189.6
[M+H-H2O]+ 348.09843 177.1
[M+HCOO]- 410.09937 204.1
[M+CH3COO]- 424.11502 216.7
[M+Na-2H]- 386.07584 193.1
[M]+ 365.10062 186.6
[M]- 365.10172 186.6
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.