CID 11401600

136122-15-1

Structural Information

Molecular Formula

C₆H₁₂S₄

SMILES

C1C(SCC(S1)CS)CS

InChI

InChI=1S/C6H12S4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2

InChIKey

COYTVZAYDAIHDK-UHFFFAOYSA-N

Compound name

[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3901
Patents: 211.98218 Da
Monoisotopic Mass: 2.0
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]+	212.98946	139.7
[M+Na]+	234.97140	145.8
[M-H]-	210.97490	140.4
[M+NH4]+	230.01600	157.6
[M+K]+	250.94534	138.5
[M+H-H2O]+	194.97944	134.2
[M+HCOO]-	256.98038	137.5
[M+CH3COO]-	270.99603	186.5
[M+Na-2H]-	232.95685	138.2
[M]+	211.98163	135.0
[M]-	211.98273	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe