CID 25111579

Chembl489880

Structural Information

Molecular Formula
C17H10F3N3O2
SMILES
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N
InChI
InChI=1S/C17H10F3N3O2/c1-10-2-4-11(5-3-10)16-15(9-21)22(24)14-8-12(17(18,19)20)6-7-13(14)23(16)25/h2-8H,1H3
InChIKey
SATHZENVUPQVGH-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-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

345.0725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07978 180.7
[M+Na]+ 368.06172 193.1
[M-H]- 344.06522 179.8
[M+NH4]+ 363.10632 189.9
[M+K]+ 384.03566 180.7
[M+H-H2O]+ 328.06976 167.0
[M+HCOO]- 390.07070 192.2
[M+CH3COO]- 404.08635 213.3
[M+Na-2H]- 366.04717 185.2
[M]+ 345.07195 171.6
[M]- 345.07305 171.6
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.