CID 4128467

Ethyl 3-(chlorosulfonyl)propanoate

Structural Information

Molecular Formula

C₅H₉ClO₄S

SMILES

CCOC(=O)CCS(=O)(=O)Cl

InChI

InChI=1S/C5H9ClO4S/c1-2-10-5(7)3-4-11(6,8)9/h2-4H2,1H3

InChIKey

JIQDEHYHHKZBRI-UHFFFAOYSA-N

Compound name

ethyl 3-chlorosulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 199.99101 Da
Monoisotopic Mass: 0.6
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]+	200.99829	135.5
[M+Na]+	222.98023	144.4
[M-H]-	198.98373	136.6
[M+NH4]+	218.02483	156.1
[M+K]+	238.95417	142.2
[M+H-H2O]+	182.98827	132.2
[M+HCOO]-	244.98921	148.7
[M+CH3COO]-	259.00486	177.7
[M+Na-2H]-	220.96568	139.1
[M]+	199.99046	142.6
[M]-	199.99156	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe