CID 418309

3-{[(3,4-dichlorophenyl)methyl]amino}propan-1-ol hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃Cl₂NO

SMILES

C1=CC(=C(C=C1CNCCCO)Cl)Cl

InChI

InChI=1S/C10H13Cl2NO/c11-9-3-2-8(6-10(9)12)7-13-4-1-5-14/h2-3,6,13-14H,1,4-5,7H2

InChIKey

WIKFFALWKXCIRI-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methylamino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 233.03741 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]+	234.044686	148.0
[M+Na]+	256.026628	156.7
[M-H]-	232.030134	149.6
[M+NH4]+	251.071233	166.7
[M+K]+	272.000568	150.6
[M+H-H2O]+	216.034670	144.1
[M+HCOO]-	278.035611	162.3
[M+CH3COO]-	292.051261	189.3
[M+Na-2H]-	254.012076	152.7
[M]+	233.03686142	150.9
[M]-	233.03795858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe