CID 3057482

74039-48-8

Structural Information

Molecular Formula

C₈H₁₃ClO₃S

SMILES

CCCCOS(=O)OCC#CCCl

InChI

InChI=1S/C8H13ClO3S/c1-2-3-7-11-13(10)12-8-5-4-6-9/h2-3,6-8H2,1H3

InChIKey

SZVRKTGCNHSCHA-UHFFFAOYSA-N

Compound name

butyl 4-chlorobut-2-ynyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.02739 Da
Monoisotopic Mass: 2.1
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]+	225.034666	144.0
[M+Na]+	247.016608	153.9
[M-H]-	223.020114	144.6
[M+NH4]+	242.061213	162.1
[M+K]+	262.990548	151.0
[M+H-H2O]+	207.024650	134.3
[M+HCOO]-	269.025591	152.9
[M+CH3COO]-	283.041241	191.6
[M+Na-2H]-	245.002056	145.3
[M]+	224.02684142	146.4
[M]-	224.02793858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe