CID 43436741

Methyl 3-(chlorosulfonyl)-5-fluorobenzoate

Structural Information

Molecular Formula

C₈H₆ClFO₄S

SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)Cl)F

InChI

InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-6(10)4-7(3-5)15(9,12)13/h2-4H,1H3

InChIKey

FNSURKZSHUELGB-UHFFFAOYSA-N

Compound name

methyl 3-chlorosulfonyl-5-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 251.96594 Da
Monoisotopic Mass: 1.9
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]+	252.97322	148.6
[M+Na]+	274.95516	160.0
[M+NH4]+	269.99976	155.1
[M+K]+	290.92910	153.6
[M-H]-	250.95866	147.1
[M+Na-2H]-	272.94061	152.9
[M]+	251.96539	150.3
[M]-	251.96649	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe