CID 20780459

Ethyl 5-(chlorosulfonyl)pentanoate

Structural Information

Molecular Formula

C₇H₁₃ClO₄S

SMILES

CCOC(=O)CCCCS(=O)(=O)Cl

InChI

InChI=1S/C7H13ClO4S/c1-2-12-7(9)5-3-4-6-13(8,10)11/h2-6H2,1H3

InChIKey

QRCQAYWEVOUZLE-UHFFFAOYSA-N

Compound name

ethyl 5-chlorosulfonylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 228.02231 Da
Monoisotopic Mass: 1.3
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]+	229.029586	144.6
[M+Na]+	251.011528	152.7
[M-H]-	227.015034	145.3
[M+NH4]+	246.056133	164.1
[M+K]+	266.985468	150.0
[M+H-H2O]+	211.019570	140.9
[M+HCOO]-	273.020511	157.2
[M+CH3COO]-	287.036161	183.6
[M+Na-2H]-	248.996976	147.2
[M]+	228.02176142	152.5
[M]-	228.02285858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe