CID 392858

Nsc693870

Structural Information

Molecular Formula
C11H8ClN3O2
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])Cl)C#N
InChI
InChI=1S/C11H8ClN3O2/c1-6-3-8-9(4-7(6)2)15(17)11(12)10(5-13)14(8)16/h3-4H,1-2H3
InChIKey
CCVAPSMYJNZZIL-UHFFFAOYSA-N
Compound name
3-chloro-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.0305 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03778 154.3
[M+Na]+ 272.01972 168.4
[M-H]- 248.02322 155.0
[M+NH4]+ 267.06432 168.8
[M+K]+ 287.99366 158.0
[M+H-H2O]+ 232.02776 145.9
[M+HCOO]- 294.02870 167.0
[M+CH3COO]- 308.04435 197.2
[M+Na-2H]- 270.00517 160.3
[M]+ 249.02995 151.4
[M]- 249.03105 151.4
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.