CID 12225100

55896-93-0

Structural Information

Molecular Formula

C₄H₇ClO₄S

SMILES

CCOC(=O)CS(=O)(=O)Cl

InChI

InChI=1S/C4H7ClO4S/c1-2-9-4(6)3-10(5,7)8/h2-3H2,1H3

InChIKey

DWCZKKQRUBQFIB-UHFFFAOYSA-N

Compound name

ethyl 2-chlorosulfonylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 335
Patents: 185.97536 Da
Monoisotopic Mass: 0.7
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]+	186.98264	130.9
[M+Na]+	208.96458	140.3
[M-H]-	184.96808	132.2
[M+NH4]+	204.00918	152.1
[M+K]+	224.93852	138.3
[M+H-H2O]+	168.97262	127.9
[M+HCOO]-	230.97356	144.5
[M+CH3COO]-	244.98921	174.7
[M+Na-2H]-	206.95003	135.0
[M]+	185.97481	137.7
[M]-	185.97591	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe