CID 57732037

Ethyl 4-(chlorosulfonyl)-3-fluorobenzoate

Structural Information

Molecular Formula

C₉H₈ClFO₄S

SMILES

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

InChI

InChI=1S/C9H8ClFO4S/c1-2-15-9(12)6-3-4-8(7(11)5-6)16(10,13)14/h3-5H,2H2,1H3

InChIKey

YWZRABLZZFXQJI-UHFFFAOYSA-N

Compound name

ethyl 4-chlorosulfonyl-3-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 265.9816 Da
Monoisotopic Mass: 2.3
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]+	266.98888	153.0
[M+Na]+	288.97082	164.1
[M+NH4]+	284.01542	159.3
[M+K]+	304.94476	157.6
[M-H]-	264.97432	151.4
[M+Na-2H]-	286.95627	157.0
[M]+	265.98105	154.6
[M]-	265.98215	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe