CID 3057486

74039-52-4

Structural Information

Molecular Formula

C₇H₁₁ClO₃S

SMILES

C#CCOS(=O)OCCCCCl

InChI

InChI=1S/C7H11ClO3S/c1-2-6-10-12(9)11-7-4-3-5-8/h1H,3-7H2

InChIKey

RPBQPQUOVINZJK-UHFFFAOYSA-N

Compound name

4-chlorobutyl prop-2-ynyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.01175 Da
Monoisotopic Mass: 1.6
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]+	211.01903	139.5
[M+Na]+	233.00097	149.7
[M-H]-	209.00447	140.2
[M+NH4]+	228.04557	157.9
[M+K]+	248.97491	146.9
[M+H-H2O]+	193.00901	129.9
[M+HCOO]-	255.00995	148.7
[M+CH3COO]-	269.02560	190.2
[M+Na-2H]-	230.98642	141.3
[M]+	210.01120	141.7
[M]-	210.01230	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.