CID 8013

1,3-propanedithiol

Structural Information

Molecular Formula

C₃H₈S₂

SMILES

C(CS)CS

InChI

InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

InChIKey

ZJLMKPKYJBQJNH-UHFFFAOYSA-N

Compound name

propane-1,3-dithiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 38
References: 18521
Patents: 108.006744 Da
Monoisotopic Mass: 1.2
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]+	109.014020	115.4
[M+Na]+	130.995962	123.8
[M-H]-	106.999468	116.2
[M+NH4]+	126.040567	139.1
[M+K]+	146.969902	122.0
[M+H-H2O]+	91.004004	111.0
[M+HCOO]-	153.004945	128.6
[M+CH3COO]-	167.020595	167.6
[M+Na-2H]-	128.981410	117.5
[M]+	108.00619542	118.2
[M]-	108.00729258	118.2

Literature stripe

literature stripe

Patent stripe

patents stripe