CID 49768600

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

Structural Information

Molecular Formula
C20H17N3O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)CC(=O)OC)C#N
InChI
InChI=1S/C20H17N3O4/c1-12-8-16-17(9-13(12)2)23(26)20(18(11-21)22(16)25)15-6-4-14(5-7-15)10-19(24)27-3/h4-9H,10H2,1-3H3
InChIKey
NPMLCYGWDKSBKZ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 191.3
[M+Na]+ 386.11114 202.6
[M-H]- 362.11464 194.0
[M+NH4]+ 381.15574 199.9
[M+K]+ 402.08508 191.4
[M+H-H2O]+ 346.11918 179.3
[M+HCOO]- 408.12012 205.6
[M+CH3COO]- 422.13577 218.5
[M+Na-2H]- 384.09659 193.7
[M]+ 363.12137 188.0
[M]- 363.12247 188.0
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.