CID 135413553

Etifoxine

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂O

SMILES

CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3

InChI

InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)

InChIKey

IBYCYJFUEJQSMK-UHFFFAOYSA-N

Compound name

6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 95
References: 820
Patents: 300.10294 Da
Monoisotopic Mass: 4.1
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]+	301.110216	169.7
[M+Na]+	323.092158	178.7
[M-H]-	299.095664	176.3
[M+NH4]+	318.136763	185.9
[M+K]+	339.066098	173.1
[M+H-H2O]+	283.100200	161.5
[M+HCOO]-	345.101141	184.6
[M+CH3COO]-	359.116791	181.0
[M+Na-2H]-	321.077606	176.6
[M]+	300.10239142	170.5
[M]-	300.10348858	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe