CID 207330

29670-17-5

Structural Information

Molecular Formula

C₉H₁₂ClNS

SMILES

CC(CSC1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C9H12ClNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3

InChIKey

MKEHXNREBXQVOL-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfanylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 201.0379 Da
Monoisotopic Mass: 2.6
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]+	202.04518	140.2
[M+Na]+	224.02712	148.3
[M-H]-	200.03062	143.6
[M+NH4]+	219.07172	160.5
[M+K]+	240.00106	143.4
[M+H-H2O]+	184.03516	135.5
[M+HCOO]-	246.03610	154.2
[M+CH3COO]-	260.05175	185.1
[M+Na-2H]-	222.01257	142.1
[M]+	201.03735	142.1
[M]-	201.03845	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe