CID 49768612

Ethyl {1,4-dioxido-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl}acetate

Structural Information

Molecular Formula
C19H15F3N2O4
SMILES
CCOC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H15F3N2O4/c1-2-28-17(25)11-16-18(12-7-9-13(10-8-12)19(20,21)22)24(27)15-6-4-3-5-14(15)23(16)26/h3-10H,2,11H2,1H3
InChIKey
MQOARZUPNZBXMT-UHFFFAOYSA-N
Compound name
ethyl 2-[1-oxido-4-oxo-3-[4-(trifluoromethyl)phenyl]quinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.0984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10568 189.7
[M+Na]+ 415.08762 198.9
[M-H]- 391.09112 190.1
[M+NH4]+ 410.13222 198.2
[M+K]+ 431.06156 188.3
[M+H-H2O]+ 375.09566 182.0
[M+HCOO]- 437.09660 203.3
[M+CH3COO]- 451.11225 210.4
[M+Na-2H]- 413.07307 194.8
[M]+ 392.09785 187.6
[M]- 392.09895 187.6
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.