CID 7364136

165804-07-9

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCCOC(=O)CCS

InChI

InChI=1S/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3

InChIKey

RIMHDIYZJQVNSO-UHFFFAOYSA-N

Compound name

propyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 148.0558 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]+	149.063076	130.4
[M+Na]+	171.045018	137.7
[M-H]-	147.048524	131.0
[M+NH4]+	166.089623	152.4
[M+K]+	187.018958	137.2
[M+H-H2O]+	131.053060	125.6
[M+HCOO]-	193.054001	148.4
[M+CH3COO]-	207.069651	174.3
[M+Na-2H]-	169.030466	132.7
[M]+	148.05525142	135.2
[M]-	148.05634858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe