CID 130562993

2680529-46-6

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

COC1=CC(=CC2=C1OCCNC2)Br

InChI

InChI=1S/C10H12BrNO2/c1-13-9-5-8(11)4-7-6-12-2-3-14-10(7)9/h4-5,12H,2-3,6H2,1H3

InChIKey

GZIIZYWSSQHVQA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.00513 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]+	258.012406	143.8
[M+Na]+	279.994348	152.8
[M-H]-	255.997854	149.7
[M+NH4]+	275.038953	161.3
[M+K]+	295.968288	147.3
[M+H-H2O]+	240.002390	144.0
[M+HCOO]-	302.003331	159.2
[M+CH3COO]-	316.018981	157.2
[M+Na-2H]-	277.979796	152.0
[M]+	257.00458142	157.7
[M]-	257.00567858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.