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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.058316	143.5
[M+Na]+	239.040258	152.3
[M-H]-	215.043764	138.6
[M+NH4]+	234.084863	159.1
[M+K]+	255.014198	146.8
[M+H-H2O]+	199.048300	134.5
[M+HCOO]-	261.049241	154.9
[M+CH3COO]-	275.064891	181.1
[M+Na-2H]-	237.025706	149.4
[M]+	216.05049142	134.1
[M]-	216.05158858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe