CID 49768597

Methyl {4-[3-cyano-1,4-dioxido-6-(trifluoromethyl)quinoxalin-2-yl]phenyl}acetate

Structural Information

Molecular Formula
C19H12F3N3O4
SMILES
COC(=O)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/C19H12F3N3O4/c1-29-17(26)8-11-2-4-12(5-3-11)18-16(10-23)24(27)15-9-13(19(20,21)22)6-7-14(15)25(18)28/h2-7,9H,8H2,1H3
InChIKey
NXWUJHBHRCAFTB-UHFFFAOYSA-N
Compound name
methyl 2-[4-[3-cyano-4-oxido-1-oxo-6-(trifluoromethyl)quinoxalin-1-ium-2-yl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.078 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08528 194.1
[M+Na]+ 426.06722 205.0
[M-H]- 402.07072 192.9
[M+NH4]+ 421.11182 200.7
[M+K]+ 442.04116 193.6
[M+H-H2O]+ 386.07526 179.8
[M+HCOO]- 448.07620 204.4
[M+CH3COO]- 462.09185 221.6
[M+Na-2H]- 424.05267 197.1
[M]+ 403.07745 186.5
[M]- 403.07855 186.5
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.