CID 12644185

1,3-bis(methylthio)-1-propanol

Structural Information

Molecular Formula

C₅H₁₂OS₂

SMILES

CSCCC(O)SC

InChI

InChI=1S/C5H12OS2/c1-7-4-3-5(6)8-2/h5-6H,3-4H2,1-2H3

InChIKey

YVDVWADTVZAKRV-UHFFFAOYSA-N

Compound name

1,3-bis(methylsulfanyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 152.03296 Da
Monoisotopic Mass: 1.4
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]+	153.04024	128.7
[M+Na]+	175.02218	135.3
[M-H]-	151.02568	127.6
[M+NH4]+	170.06678	149.7
[M+K]+	190.99612	132.6
[M+H-H2O]+	135.03022	123.9
[M+HCOO]-	197.03116	138.9
[M+CH3COO]-	211.04681	173.4
[M+Na-2H]-	173.00763	128.5
[M]+	152.03241	131.1
[M]-	152.03351	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe