CID 65813889

2126177-64-6

Structural Information

Molecular Formula

SMILES

C1COC2=C(CN1)C=C(C=C2Cl)Br

InChI

InChI=1S/C9H9BrClNO/c10-7-3-6-5-12-1-2-13-9(6)8(11)4-7/h3-4,12H,1-2,5H2

InChIKey

UETZYHNLCRUGLE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.9556 Da
Monoisotopic Mass: 2.4
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]+	261.96288	143.8
[M+Na]+	283.94482	147.4
[M+NH4]+	278.98942	148.9
[M+K]+	299.91876	147.6
[M-H]-	259.94832	145.3
[M+Na-2H]-	281.93027	146.6
[M]+	260.95505	144.0
[M]-	260.95615	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe