CID 46840033

2287316-81-6

Structural Information

Molecular Formula

C₁₀H₁₂BrN

SMILES

C1CNCCC2=C1C=CC(=C2)Br

InChI

InChI=1S/C10H12BrN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2

InChIKey

ZVNFJSFIRKPMES-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 225.0153 Da
Monoisotopic Mass: 2.5
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]+	226.02258	138.7
[M+Na]+	248.00452	147.2
[M-H]-	224.00802	143.8
[M+NH4]+	243.04912	158.4
[M+K]+	263.97846	139.6
[M+H-H2O]+	208.01256	139.5
[M+HCOO]-	270.01350	154.7
[M+CH3COO]-	284.02915	152.0
[M+Na-2H]-	245.98997	146.9
[M]+	225.01475	149.3
[M]-	225.01585	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe