CID 54368537

Benzyl 3-(chlorosulfonyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₄S

SMILES

C1=CC=C(C=C1)COC(=O)CCS(=O)(=O)Cl

InChI

InChI=1S/C10H11ClO4S/c11-16(13,14)7-6-10(12)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2

InChIKey

URMXWCKIMOPVAT-UHFFFAOYSA-N

Compound name

benzyl 3-chlorosulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.00665 Da
Monoisotopic Mass: 1.7
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]+	263.013926	152.3
[M+Na]+	284.995868	160.7
[M-H]-	260.999374	156.3
[M+NH4]+	280.040473	170.2
[M+K]+	300.969808	156.8
[M+H-H2O]+	245.003910	147.4
[M+HCOO]-	307.004851	165.7
[M+CH3COO]-	321.020501	188.0
[M+Na-2H]-	282.981316	156.2
[M]+	262.00610142	159.1
[M]-	262.00719858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe