CID 9794663

4-amino-3-(3,4-dichlorophenyl)-1-butanol

Structural Information

Molecular Formula

C₁₀H₁₃Cl₂NO

SMILES

C1=CC(=C(C=C1C(CCO)CN)Cl)Cl

InChI

InChI=1S/C10H13Cl2NO/c11-9-2-1-7(5-10(9)12)8(6-13)3-4-14/h1-2,5,8,14H,3-4,6,13H2

InChIKey

LGIGCDLFWQIHLQ-UHFFFAOYSA-N

Compound name

4-amino-3-(3,4-dichlorophenyl)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 228
Patents: 233.03741 Da
Monoisotopic Mass: 2.0
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]+	234.044686	148.5
[M+Na]+	256.026628	156.9
[M-H]-	232.030134	149.7
[M+NH4]+	251.071233	166.8
[M+K]+	272.000568	150.9
[M+H-H2O]+	216.034670	144.7
[M+HCOO]-	278.035611	161.2
[M+CH3COO]-	292.051261	189.6
[M+Na-2H]-	254.012076	150.9
[M]+	233.03686142	149.8
[M]-	233.03795858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe