CID 17535

3,4-dichloroamphetamine

Structural Information

Molecular Formula

C₉H₁₁Cl₂N

SMILES

CC(CC1=CC(=C(C=C1)Cl)Cl)N

InChI

InChI=1S/C9H11Cl2N/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3

InChIKey

PUFDZMUCDFIRQY-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)propan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 35
Patents: 203.02686 Da
Monoisotopic Mass: 2.9
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]+	204.03414	141.0
[M+Na]+	226.01608	150.3
[M-H]-	202.01958	143.7
[M+NH4]+	221.06068	161.2
[M+K]+	241.99002	144.9
[M+H-H2O]+	186.02412	137.3
[M+HCOO]-	248.02506	155.2
[M+CH3COO]-	262.04071	187.1
[M+Na-2H]-	224.00153	144.4
[M]+	203.02631	142.3
[M]-	203.02741	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe