CID 525428

Acetone, dimethyl mercaptole

Structural Information

Molecular Formula

C₅H₁₂S₂

SMILES

CC(C)(SC)SC

InChI

InChI=1S/C5H12S2/c1-5(2,6-3)7-4/h1-4H3

InChIKey

BBYNYNMPOUQKKS-UHFFFAOYSA-N

Compound name

2,2-bis(methylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 240
Patents: 136.03804 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]+	137.04532	125.6
[M+Na]+	159.02726	133.5
[M-H]-	135.03076	126.2
[M+NH4]+	154.07186	148.2
[M+K]+	175.00120	131.4
[M+H-H2O]+	119.03530	121.2
[M+HCOO]-	181.03624	136.7
[M+CH3COO]-	195.05189	173.8
[M+Na-2H]-	157.01271	127.3
[M]+	136.03749	128.6
[M]-	136.03859	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe