CID 420615

1-[(2-aminoethyl)sulfanyl]-4-bromobenzene hydrochloride

Structural Information

Molecular Formula

C₈H₁₀BrNS

SMILES

C1=CC(=CC=C1SCCN)Br

InChI

InChI=1S/C8H10BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2

InChIKey

ZVFKJMXTWOTCSR-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 230.97173 Da
Monoisotopic Mass: 2.2
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]+	231.979006	133.1
[M+Na]+	253.960948	144.7
[M-H]-	229.964454	139.2
[M+NH4]+	249.005553	155.0
[M+K]+	269.934888	132.1
[M+H-H2O]+	213.968990	133.1
[M+HCOO]-	275.969931	150.8
[M+CH3COO]-	289.985581	187.6
[M+Na-2H]-	251.946396	138.9
[M]+	230.97118142	152.0
[M]-	230.97227858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe