CID 25111574

Chembl490275

Structural Information

Molecular Formula
C18H12F3N3O3
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)OC(F)(F)F)C#N
InChI
InChI=1S/C18H12F3N3O3/c1-10-7-14-15(8-11(10)2)24(26)17(16(9-22)23(14)25)12-3-5-13(6-4-12)27-18(19,20)21/h3-8H,1-2H3
InChIKey
AWLSIUNBAMYQFS-UHFFFAOYSA-N
Compound name
6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

375.08307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09035 187.6
[M+Na]+ 398.07229 200.0
[M-H]- 374.07579 186.9
[M+NH4]+ 393.11689 195.8
[M+K]+ 414.04623 188.3
[M+H-H2O]+ 358.08033 173.7
[M+HCOO]- 420.08127 198.8
[M+CH3COO]- 434.09692 218.9
[M+Na-2H]- 396.05774 191.3
[M]+ 375.08252 180.3
[M]- 375.08362 180.3
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.