CID 11529606

Chembl466591

Structural Information

Molecular Formula
C18H15N3O2
SMILES
CC1=CC=C(C=C1)C2=C([N+](=O)C3=C(N2[O-])C=C(C(=C3)C)C)C#N
InChI
InChI=1S/C18H15N3O2/c1-11-4-6-14(7-5-11)18-17(10-19)20(22)15-8-12(2)13(3)9-16(15)21(18)23/h4-9H,1-3H3
InChIKey
WAGKXVZACXUBGC-UHFFFAOYSA-N
Compound name
6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.11642 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12370 177.6
[M+Na]+ 328.10564 190.3
[M-H]- 304.10914 180.5
[M+NH4]+ 323.15024 188.7
[M+K]+ 344.07958 178.2
[M+H-H2O]+ 288.11368 166.1
[M+HCOO]- 350.11462 193.0
[M+CH3COO]- 364.13027 210.1
[M+Na-2H]- 326.09109 181.6
[M]+ 305.11587 172.7
[M]- 305.11697 172.7
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.