CID 25111135

Chembl445089

Structural Information

Molecular Formula
C18H15N3O3
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)OC)C#N
InChI
InChI=1S/C18H15N3O3/c1-11-8-15-16(9-12(11)2)21(23)18(17(10-19)20(15)22)13-4-6-14(24-3)7-5-13/h4-9H,1-3H3
InChIKey
URCQAJSVONHCLU-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.11133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11861 180.3
[M+Na]+ 344.10055 192.7
[M-H]- 320.10405 183.2
[M+NH4]+ 339.14515 190.7
[M+K]+ 360.07449 181.2
[M+H-H2O]+ 304.10859 168.6
[M+HCOO]- 366.10953 195.8
[M+CH3COO]- 380.12518 212.0
[M+Na-2H]- 342.08600 184.4
[M]+ 321.11078 176.5
[M]- 321.11188 176.5
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.