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: 93
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]+	248.99829	146.7
[M+Na]+	270.98023	156.4
[M-H]-	246.98373	151.3
[M+NH4]+	266.02483	165.6
[M+K]+	286.95417	152.9
[M+H-H2O]+	230.98827	142.4
[M+HCOO]-	292.98921	160.5
[M+CH3COO]-	307.00486	186.2
[M+Na-2H]-	268.96568	150.6
[M]+	247.99046	153.6
[M]-	247.99156	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe