CID 24688429

4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula

C₆H₅ClO₅S

SMILES

CC1=C(C=C(O1)C(=O)O)S(=O)(=O)Cl

InChI

InChI=1S/C6H5ClO5S/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)

InChIKey

QRSZZLROOTWVDV-UHFFFAOYSA-N

Compound name

4-chlorosulfonyl-5-methylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.95462 Da
Monoisotopic Mass: 1.3
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]+	224.96190	143.6
[M+Na]+	246.94384	153.7
[M+NH4]+	241.98844	149.9
[M+K]+	262.91778	151.0
[M-H]-	222.94734	143.0
[M+Na-2H]-	244.92929	145.6
[M]+	223.95407	145.3
[M]-	223.95517	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe