CID 49768596

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

Structural Information

Molecular Formula
C19H15N3O4
SMILES
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C19H15N3O4/c1-12-3-8-15-16(9-12)21(24)17(11-20)19(22(15)25)14-6-4-13(5-7-14)10-18(23)26-2/h3-9H,10H2,1-2H3
InChIKey
JYQQKYGILUAWQV-UHFFFAOYSA-N
Compound name
methyl 2-[4-(3-cyano-6-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.10626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11354 187.3
[M+Na]+ 372.09548 198.2
[M-H]- 348.09898 189.7
[M+NH4]+ 367.14008 196.1
[M+K]+ 388.06942 187.0
[M+H-H2O]+ 332.10352 175.1
[M+HCOO]- 394.10446 201.9
[M+CH3COO]- 408.12011 214.8
[M+Na-2H]- 370.08093 190.7
[M]+ 349.10571 183.3
[M]- 349.10681 183.3
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.