CID 25111354

Chembl472909

Structural Information

Molecular Formula
C16H10ClN3O2
SMILES
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H10ClN3O2/c1-10-2-7-13-14(8-10)19(21)15(9-18)16(20(13)22)11-3-5-12(17)6-4-11/h2-8H,1H3
InChIKey
SGGYCTLQRPLJLX-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.04614 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05342 175.7
[M+Na]+ 334.03536 188.9
[M-H]- 310.03886 178.0
[M+NH4]+ 329.07996 187.0
[M+K]+ 350.00930 175.9
[M+H-H2O]+ 294.04340 164.9
[M+HCOO]- 356.04434 187.5
[M+CH3COO]- 370.05999 207.0
[M+Na-2H]- 332.02081 180.7
[M]+ 311.04559 171.8
[M]- 311.04669 171.8
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.