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]+ 328.04836 177.9
[M+Na]+ 350.03030 190.9
[M-H]- 326.03380 180.3
[M+NH4]+ 345.07490 188.6
[M+K]+ 366.00424 178.5
[M+H-H2O]+ 310.03834 166.9
[M+HCOO]- 372.03928 189.9
[M+CH3COO]- 386.05493 208.9
[M+Na-2H]- 348.01575 183.1
[M]+ 327.04053 175.2
[M]- 327.04163 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.