CID 11645546

Chembl508769

Structural Information

Molecular Formula
C17H12ClN3O2
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)Cl)C#N
InChI
InChI=1S/C17H12ClN3O2/c1-10-7-14-15(8-11(10)2)21(23)17(16(9-19)20(14)22)12-3-5-13(18)6-4-12/h3-8H,1-2H3
InChIKey
XDEKHCCSZKACIB-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.0618 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06908 179.9
[M+Na]+ 348.05102 193.5
[M-H]- 324.05452 182.5
[M+NH4]+ 343.09562 191.0
[M+K]+ 364.02496 180.4
[M+H-H2O]+ 308.05906 169.2
[M+HCOO]- 370.06000 191.4
[M+CH3COO]- 384.07565 210.7
[M+Na-2H]- 346.03647 183.8
[M]+ 325.06125 176.6
[M]- 325.06235 176.6
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.