CID 50988201

3-(3,4-dichlorophenyl)pentan-3-amine hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂N

SMILES

CCC(CC)(C1=CC(=C(C=C1)Cl)Cl)N

InChI

InChI=1S/C11H15Cl2N/c1-3-11(14,4-2)8-5-6-9(12)10(13)7-8/h5-7H,3-4,14H2,1-2H3

InChIKey

PSIHMNRHSVOAAH-UHFFFAOYSA-N

Compound name

3-(3,4-dichlorophenyl)pentan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.05815 Da
Monoisotopic Mass: 3.7
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]+	232.065426	150.9
[M+Na]+	254.047368	160.1
[M-H]-	230.050874	153.6
[M+NH4]+	249.091973	170.3
[M+K]+	270.021308	154.1
[M+H-H2O]+	214.055410	147.1
[M+HCOO]-	276.056351	163.9
[M+CH3COO]-	290.072001	192.6
[M+Na-2H]-	252.032816	155.0
[M]+	231.05760142	153.0
[M]-	231.05869858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.