CID 16244474

8-bromo-2,3,4,5-tetrahydro-1h-1-benzazepine hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂BrN

SMILES

C1CCNC2=C(C1)C=CC(=C2)Br

InChI

InChI=1S/C10H12BrN/c11-9-5-4-8-3-1-2-6-12-10(8)7-9/h4-5,7,12H,1-3,6H2

InChIKey

BVWMQZXXXWEDOY-UHFFFAOYSA-N

Compound name

8-bromo-2,3,4,5-tetrahydro-1H-1-benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 225.0153 Da
Monoisotopic Mass: 3.3
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]+	226.022576	138.7
[M+Na]+	248.004518	147.2
[M-H]-	224.008024	143.8
[M+NH4]+	243.049123	158.4
[M+K]+	263.978458	139.6
[M+H-H2O]+	208.012560	139.5
[M+HCOO]-	270.013501	154.7
[M+CH3COO]-	284.029151	152.0
[M+Na-2H]-	245.989966	146.9
[M]+	225.01475142	149.3
[M]-	225.01584858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe