CID 3667622

10486-51-8

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl

InChI

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

InChIKey

MRNJSMNKWNPSDN-UHFFFAOYSA-N

Compound name

ethyl 4-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
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	150.3
[M+Na]+	270.98023	162.2
[M+NH4]+	266.02483	157.5
[M+K]+	286.95417	155.3
[M-H]-	246.98373	150.3
[M+Na-2H]-	268.96568	155.3
[M]+	247.99046	152.6
[M]-	247.99156	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe