CID 65816173

2639451-51-5

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

C1COC2=C(CN1)C=CC=C2Cl

InChI

InChI=1S/C9H10ClNO/c10-8-3-1-2-7-6-11-4-5-12-9(7)8/h1-3,11H,4-6H2

InChIKey

PEZLXCRUMUCKMC-UHFFFAOYSA-N

Compound name

9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 183.04509 Da
Monoisotopic Mass: 1.7
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]+	184.052366	131.5
[M+Na]+	206.034308	138.9
[M-H]-	182.037814	134.5
[M+NH4]+	201.078913	149.0
[M+K]+	222.008248	139.5
[M+H-H2O]+	166.042350	126.1
[M+HCOO]-	228.043291	144.9
[M+CH3COO]-	242.058941	143.9
[M+Na-2H]-	204.019756	139.9
[M]+	183.04454142	127.4
[M]-	183.04563858	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe