CID 5311897

7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one

Structural Information

Molecular Formula
C9H7F3N2O
SMILES
C1C(=O)NC2=C(N1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)
InChIKey
DYBIQELZTJXUKA-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

216.05104 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05832 143.5
[M+Na]+ 239.04026 152.3
[M-H]- 215.04376 138.6
[M+NH4]+ 234.08486 159.1
[M+K]+ 255.01420 146.8
[M+H-H2O]+ 199.04830 134.5
[M+HCOO]- 261.04924 154.9
[M+CH3COO]- 275.06489 181.1
[M+Na-2H]- 237.02571 149.4
[M]+ 216.05049 134.1
[M]- 216.05159 134.1
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

patents stripe