CID 49768611

Ethyl [3-(4-methylphenyl)-1,4-dioxidoquinoxalin-2-yl]acetate

Structural Information

Molecular Formula
C19H18N2O4
SMILES
CCOC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C3=CC=C(C=C3)C
InChI
InChI=1S/C19H18N2O4/c1-3-25-18(22)12-17-19(14-10-8-13(2)9-11-14)21(24)16-7-5-4-6-15(16)20(17)23/h4-11H,3,12H2,1-2H3
InChIKey
WVSDREKQDNQCPW-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.12665 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 180.5
[M+Na]+ 361.11587 189.2
[M-H]- 337.11937 184.8
[M+NH4]+ 356.16047 191.4
[M+K]+ 377.08981 179.4
[M+H-H2O]+ 321.12391 175.1
[M+HCOO]- 383.12485 199.0
[M+CH3COO]- 397.14050 202.7
[M+Na-2H]- 359.10132 186.0
[M]+ 338.12610 182.3
[M]- 338.12720 182.3
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.