CID 25111136

Chembl490074

Structural Information

Molecular Formula
C16H7ClF3N3O3
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)Cl)[O-])C#N)OC(F)(F)F
InChI
InChI=1S/C16H7ClF3N3O3/c17-10-3-6-12-13(7-10)22(24)14(8-21)15(23(12)25)9-1-4-11(5-2-9)26-16(18,19)20/h1-7H
InChIKey
ZEAHEWHKQPPKQE-UHFFFAOYSA-N
Compound name
7-chloro-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

381.01282 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.02010 183.7
[M+Na]+ 404.00204 196.7
[M-H]- 380.00554 182.6
[M+NH4]+ 399.04664 192.2
[M+K]+ 419.97598 184.1
[M+H-H2O]+ 364.01008 170.6
[M+HCOO]- 426.01102 191.6
[M+CH3COO]- 440.02667 215.7
[M+Na-2H]- 401.98749 188.6
[M]+ 381.01227 177.6
[M]- 381.01337 177.6
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.