CID 66358

3,3'-thiodipropan-1-ol

Structural Information

Molecular Formula

C₆H₁₄O₂S

SMILES

C(CO)CSCCCO

InChI

InChI=1S/C6H14O2S/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2

InChIKey

QRQVZZMTKYXEKC-UHFFFAOYSA-N

Compound name

3-(3-hydroxypropylsulfanyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1495
Patents: 150.07146 Da
Monoisotopic Mass: 0.2
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]+	151.07874	131.9
[M+Na]+	173.06068	138.1
[M-H]-	149.06418	129.3
[M+NH4]+	168.10528	152.4
[M+K]+	189.03462	135.8
[M+H-H2O]+	133.06872	127.3
[M+HCOO]-	195.06966	147.7
[M+CH3COO]-	209.08531	169.7
[M+Na-2H]-	171.04613	134.4
[M]+	150.07091	134.3
[M]-	150.07201	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe