CID 25111027

Chembl516069

Structural Information

Molecular Formula
C16H10ClN3O3
SMILES
COC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)Cl)[O-])C#N
InChI
InChI=1S/C16H10ClN3O3/c1-23-12-5-2-10(3-6-12)16-15(9-18)19(21)14-8-11(17)4-7-13(14)20(16)22/h2-8H,1H3
InChIKey
WWBXAHYRXSLRDB-UHFFFAOYSA-N
Compound name
7-chloro-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

327.04108 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.048356 177.9
[M+Na]+ 350.030298 190.9
[M-H]- 326.033804 180.3
[M+NH4]+ 345.074903 188.6
[M+K]+ 366.004238 178.5
[M+H-H2O]+ 310.038340 166.9
[M+HCOO]- 372.039281 189.9
[M+CH3COO]- 386.054931 208.9
[M+Na-2H]- 348.015746 183.1
[M]+ 327.04053142 175.2
[M]- 327.04162858 175.2
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.