CID 83794

S-octyl chlorothioformate

Structural Information

Molecular Formula

C₉H₁₇ClOS

SMILES

CCCCCCCCSC(=O)Cl

InChI

InChI=1S/C9H17ClOS/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3

InChIKey

AADUTVXTSYIBNU-UHFFFAOYSA-N

Compound name

S-octyl chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 35
Patents: 208.06886 Da
Monoisotopic Mass: 5.1
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]+	209.076136	145.5
[M+Na]+	231.058078	152.2
[M-H]-	207.061584	145.6
[M+NH4]+	226.102683	166.0
[M+K]+	247.032018	148.5
[M+H-H2O]+	191.066120	141.4
[M+HCOO]-	253.067061	157.8
[M+CH3COO]-	267.082711	185.2
[M+Na-2H]-	229.043526	145.9
[M]+	208.06831142	151.6
[M]-	208.06940858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe