CID 62090

3-((2-mercapto-1-methylpropyl)thio)-2-butanol

Structural Information

Molecular Formula

C₈H₁₈OS₂

SMILES

CC(C(C)SC(C)C(C)S)O

InChI

InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

InChIKey

PHLKBLKTWMSFGF-UHFFFAOYSA-N

Compound name

3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 80
Patents: 194.07991 Da
Monoisotopic Mass: 2.2
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]+	195.08719	143.5
[M+Na]+	217.06913	150.6
[M+NH4]+	212.11373	151.5
[M+K]+	233.04307	143.7
[M-H]-	193.07263	142.5
[M+Na-2H]-	215.05458	143.8
[M]+	194.07936	144.9
[M]-	194.08046	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe