CID 25111139

Chembl488362

Structural Information

Molecular Formula
C15H8FN3O2
SMILES
C1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N
InChI
InChI=1S/C15H8FN3O2/c16-11-6-7-12-13(8-11)18(20)14(9-17)15(19(12)21)10-4-2-1-3-5-10/h1-8H
InChIKey
RKISERQJTKMQIN-UHFFFAOYSA-N
Compound name
7-fluoro-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

281.06006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06734 165.9
[M+Na]+ 304.04928 178.3
[M-H]- 280.05278 167.3
[M+NH4]+ 299.09388 177.3
[M+K]+ 320.02322 166.1
[M+H-H2O]+ 264.05732 153.7
[M+HCOO]- 326.05826 181.5
[M+CH3COO]- 340.07391 202.4
[M+Na-2H]- 302.03473 172.2
[M]+ 281.05951 158.5
[M]- 281.06061 158.5
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

patents stripe