CID 113846

1-amino-2-((p-chlorophenyl)thio)-2-propanol

Structural Information

Molecular Formula

C₉H₁₂ClNOS

SMILES

C1=CC(=CC=C1SCC(CN)O)Cl

InChI

InChI=1S/C9H12ClNOS/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2

InChIKey

DQNKXYAQQCITGJ-UHFFFAOYSA-N

Compound name

1-amino-3-(4-chlorophenyl)sulfanylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 217.0328 Da
Monoisotopic Mass: 1.5
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]+	218.04008	143.5
[M+Na]+	240.02202	150.9
[M-H]-	216.02552	145.4
[M+NH4]+	235.06662	162.3
[M+K]+	255.99596	145.7
[M+H-H2O]+	200.03006	138.8
[M+HCOO]-	262.03100	156.2
[M+CH3COO]-	276.04665	184.5
[M+Na-2H]-	238.00747	145.0
[M]+	217.03225	144.9
[M]-	217.03335	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe