CID 21231

5149-48-4

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

C1=CC=C(C=C1)SCC(CO)O

InChI

InChI=1S/C9H12O2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2

InChIKey

ANJROQCDRGDKMV-UHFFFAOYSA-N

Compound name

3-phenylsulfanylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 184.0558 Da
Monoisotopic Mass: 1.1
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]+	185.063076	138.1
[M+Na]+	207.045018	144.4
[M-H]-	183.048524	139.0
[M+NH4]+	202.089623	157.0
[M+K]+	223.018958	141.1
[M+H-H2O]+	167.053060	132.7
[M+HCOO]-	229.054001	153.8
[M+CH3COO]-	243.069651	174.8
[M+Na-2H]-	205.030466	140.9
[M]+	184.05525142	138.7
[M]-	184.05634858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe