CID 3057483

74039-49-9

Structural Information

Molecular Formula

C₇H₁₃ClO₃S

SMILES

CCCCOS(=O)OCC(=C)Cl

InChI

InChI=1S/C7H13ClO3S/c1-3-4-5-10-12(9)11-6-7(2)8/h2-6H2,1H3

InChIKey

BOQZIZHMNYENQE-UHFFFAOYSA-N

Compound name

butyl 2-chloroprop-2-enyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.02739 Da
Monoisotopic Mass: 2.5
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]+	213.03467	141.6
[M+Na]+	235.01661	148.9
[M-H]-	211.02011	142.1
[M+NH4]+	230.06121	161.6
[M+K]+	250.99055	146.4
[M+H-H2O]+	195.02465	137.6
[M+HCOO]-	257.02559	154.2
[M+CH3COO]-	271.04124	183.7
[M+Na-2H]-	233.00206	142.2
[M]+	212.02684	148.7
[M]-	212.02794	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.