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]+ 292.108046 173.4
[M+Na]+ 314.089988 185.8
[M-H]- 290.093494 176.2
[M+NH4]+ 309.134593 184.8
[M+K]+ 330.063928 173.7
[M+H-H2O]+ 274.098030 161.9
[M+HCOO]- 336.098971 189.2
[M+CH3COO]- 350.114621 206.4
[M+Na-2H]- 312.075436 178.6
[M]+ 291.10022142 167.9
[M]- 291.10131858 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.