CID 79709673

3-amino-2-[(3-bromo-5-fluorophenyl)methyl]propan-1-ol hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃BrFNO

SMILES

C1=C(C=C(C=C1F)Br)CC(CN)CO

InChI

InChI=1S/C10H13BrFNO/c11-9-2-7(3-10(12)4-9)1-8(5-13)6-14/h2-4,8,14H,1,5-6,13H2

InChIKey

GFBQXGJHHNWFEB-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-(3-bromo-5-fluorophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.01645 Da
Monoisotopic Mass: 1.6
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]+	262.023726	152.1
[M+Na]+	284.005668	162.2
[M-H]-	260.009174	155.2
[M+NH4]+	279.050273	171.4
[M+K]+	299.979608	149.8
[M+H-H2O]+	244.013710	150.5
[M+HCOO]-	306.014651	170.7
[M+CH3COO]-	320.030301	193.6
[M+Na-2H]-	281.991116	155.8
[M]+	261.01590142	167.5
[M]-	261.01699858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.