CID 3763467

Ethyl 2-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

CCOC(=O)C1=CC=CC=C1S(=O)(=O)Cl

InChI

InChI=1S/C9H9ClO4S/c1-2-14-9(11)7-5-3-4-6-8(7)15(10,12)13/h3-6H,2H2,1H3

InChIKey

YYVLJSYHJIQREA-UHFFFAOYSA-N

Compound name

ethyl 2-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 247.99101 Da
Monoisotopic Mass: 2.8
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]+	248.998286	146.7
[M+Na]+	270.980228	156.4
[M-H]-	246.983734	151.3
[M+NH4]+	266.024833	165.6
[M+K]+	286.954168	152.9
[M+H-H2O]+	230.988270	142.4
[M+HCOO]-	292.989211	160.5
[M+CH3COO]-	307.004861	186.2
[M+Na-2H]-	268.965676	150.6
[M]+	247.99046142	153.6
[M]-	247.99155858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe