CID 25111458

Chembl473109

Structural Information

Molecular Formula
C17H13N3O3
SMILES
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)OC)[O-])C#N
InChI
InChI=1S/C17H13N3O3/c1-11-3-5-12(6-4-11)17-16(10-18)19(21)15-9-13(23-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKey
OAMYEXGXNOTRKR-UHFFFAOYSA-N
Compound name
7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

307.0957 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 176.0
[M+Na]+ 330.08492 188.1
[M-H]- 306.08842 178.7
[M+NH4]+ 325.12952 186.7
[M+K]+ 346.05886 176.7
[M+H-H2O]+ 290.09296 164.3
[M+HCOO]- 352.09390 191.9
[M+CH3COO]- 366.10955 208.3
[M+Na-2H]- 328.07037 181.3
[M]+ 307.09515 171.6
[M]- 307.09625 171.6
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.