CID 141161

24949-35-7

Structural Information

Molecular Formula

C₅H₁₂S₂

SMILES

CSCCCSC

InChI

InChI=1S/C5H12S2/c1-6-4-3-5-7-2/h3-5H2,1-2H3

InChIKey

JIZDZCFZPMIBPK-UHFFFAOYSA-N

Compound name

1,3-bis(methylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 136.03804 Da
Monoisotopic Mass: 1.9
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	123.9
[M+Na]+	159.02726	131.6
[M-H]-	135.03076	124.4
[M+NH4]+	154.07186	146.5
[M+K]+	175.00120	129.1
[M+H-H2O]+	119.03530	119.2
[M+HCOO]-	181.03624	136.5
[M+CH3COO]-	195.05189	173.5
[M+Na-2H]-	157.01271	125.1
[M]+	136.03749	127.5
[M]-	136.03859	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe