CID 25111573

Chembl490075

Structural Information

Molecular Formula
C17H10F3N3O3
SMILES
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C17H10F3N3O3/c1-10-2-7-13-14(8-10)22(24)15(9-21)16(23(13)25)11-3-5-12(6-4-11)26-17(18,19)20/h2-8H,1H3
InChIKey
KPMNGLIETDLZHE-UHFFFAOYSA-N
Compound name
7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.0674 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07468 183.2
[M+Na]+ 384.05662 195.3
[M-H]- 360.06012 182.3
[M+NH4]+ 379.10122 191.7
[M+K]+ 400.03056 183.6
[M+H-H2O]+ 344.06466 169.3
[M+HCOO]- 406.06560 194.8
[M+CH3COO]- 420.08125 215.2
[M+Na-2H]- 382.04207 188.0
[M]+ 361.06685 175.3
[M]- 361.06795 175.3
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.