CID 25111021

Chembl516030

Structural Information

Molecular Formula
C17H13N3O2
SMILES
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C)[O-])C#N
InChI
InChI=1S/C17H13N3O2/c1-11-3-6-13(7-4-11)17-16(10-18)19(21)15-9-12(2)5-8-14(15)20(17)22/h3-9H,1-2H3
InChIKey
BBRQBZHJTAVYAO-UHFFFAOYSA-N
Compound name
7-methyl-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

291.10077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10805 173.4
[M+Na]+ 314.08999 185.8
[M-H]- 290.09349 176.2
[M+NH4]+ 309.13459 184.8
[M+K]+ 330.06393 173.7
[M+H-H2O]+ 274.09803 161.9
[M+HCOO]- 336.09897 189.2
[M+CH3COO]- 350.11462 206.4
[M+Na-2H]- 312.07544 178.6
[M]+ 291.10022 167.9
[M]- 291.10132 167.9
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.