CID 294519

116008-86-7

Structural Information

Molecular Formula

C₆H₁₁ClOS

SMILES

CC(CSC(=O)C)CCl

InChI

InChI=1S/C6H11ClOS/c1-5(3-7)4-9-6(2)8/h5H,3-4H2,1-2H3

InChIKey

KGNUAYYKUDBSBB-UHFFFAOYSA-N

Compound name

S-(3-chloro-2-methylpropyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.02191 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]+	167.02919	131.8
[M+Na]+	189.01113	139.5
[M-H]-	165.01463	132.6
[M+NH4]+	184.05573	154.0
[M+K]+	204.98507	137.1
[M+H-H2O]+	149.01917	128.4
[M+HCOO]-	211.02011	144.1
[M+CH3COO]-	225.03576	177.1
[M+Na-2H]-	186.99658	132.7
[M]+	166.02136	136.3
[M]-	166.02246	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe