CID 2736733

59337-92-7

Structural Information

Molecular Formula

C₆H₅ClO₄S₂

SMILES

COC(=O)C1=C(C=CS1)S(=O)(=O)Cl

InChI

InChI=1S/C6H5ClO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3

InChIKey

PJVJBDAUWILEOG-UHFFFAOYSA-N

Compound name

methyl 3-chlorosulfonylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 615
Patents: 239.93178 Da
Monoisotopic Mass: 1.8
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]+	240.93906	146.9
[M+Na]+	262.92100	157.6
[M-H]-	238.92450	151.7
[M+NH4]+	257.96560	167.9
[M+K]+	278.89494	153.7
[M+H-H2O]+	222.92904	143.6
[M+HCOO]-	284.92998	156.5
[M+CH3COO]-	298.94563	182.1
[M+Na-2H]-	260.90645	147.7
[M]+	239.93123	154.0
[M]-	239.93233	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe