CID 82634540

1540023-27-5

Structural Information

Molecular Formula

C₆H₁₁ClOS

SMILES

CCCSCCC(=O)Cl

InChI

InChI=1S/C6H11ClOS/c1-2-4-9-5-3-6(7)8/h2-5H2,1H3

InChIKey

CKAXZTICOPLCCZ-UHFFFAOYSA-N

Compound name

3-propylsulfanylpropanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.02191 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]+	167.02919	131.8
[M+Na]+	189.01113	139.6
[M-H]-	165.01463	132.4
[M+NH4]+	184.05573	153.9
[M+K]+	204.98507	136.7
[M+H-H2O]+	149.01917	128.2
[M+HCOO]-	211.02011	145.0
[M+CH3COO]-	225.03576	176.9
[M+Na-2H]-	186.99658	133.7
[M]+	166.02136	136.8
[M]-	166.02246	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.