CID 28065246

1042628-09-0

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

C1COC2=C(CN1)C=C(C=C2)Cl

InChI

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

InChIKey

VYHQHLWCSBUSBT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
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]+	184.05237	131.5
[M+Na]+	206.03431	138.9
[M-H]-	182.03781	134.5
[M+NH4]+	201.07891	149.0
[M+K]+	222.00825	139.5
[M+H-H2O]+	166.04235	126.1
[M+HCOO]-	228.04329	144.9
[M+CH3COO]-	242.05894	143.9
[M+Na-2H]-	204.01976	139.9
[M]+	183.04454	127.4
[M]-	183.04564	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe