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: 6
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]+	234.04469	147.4
[M+Na]+	256.02663	160.9
[M+NH4]+	251.07123	156.3
[M+K]+	272.00057	152.6
[M-H]-	232.03013	149.8
[M+Na-2H]-	254.01208	154.1
[M]+	233.03686	150.6
[M]-	233.03796	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe