CID 10397961

169473-62-5

Structural Information

Molecular Formula

C₈H₇ClO₂S

SMILES

C1CC2=C1C=CC(=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClO2S/c9-12(10,11)8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2

InChIKey

OQIIBTNMFVGXSE-UHFFFAOYSA-N

Compound name

bicyclo[4.2.0]octa-1(6),2,4-triene-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.98553 Da
Monoisotopic Mass: 1.5
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]+	202.99281	127.6
[M+Na]+	224.97475	136.9
[M-H]-	200.97825	132.6
[M+NH4]+	220.01935	142.9
[M+K]+	240.94869	135.9
[M+H-H2O]+	184.98279	118.6
[M+HCOO]-	246.98373	140.3
[M+CH3COO]-	260.99938	182.9
[M+Na-2H]-	222.96020	134.5
[M]+	201.98498	141.0
[M]-	201.98608	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe