CID 25111250

Chembl523962

Structural Information

Molecular Formula
C16H7ClF3N3O2
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N)Cl
InChI
InChI=1S/C16H7ClF3N3O2/c17-11-4-1-9(2-5-11)15-14(8-21)22(24)13-7-10(16(18,19)20)3-6-12(13)23(15)25/h1-7H
InChIKey
KRZPAENRFLPNRU-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

365.01788 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02516 181.6
[M+Na]+ 388.00710 194.9
[M-H]- 364.01060 180.4
[M+NH4]+ 383.05170 190.8
[M+K]+ 403.98104 181.5
[M+H-H2O]+ 348.01514 168.6
[M+HCOO]- 410.01608 189.3
[M+CH3COO]- 424.03173 213.9
[M+Na-2H]- 385.99255 186.2
[M]+ 365.01733 174.3
[M]- 365.01843 174.3
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.