CID 2819856

175202-26-3

Structural Information

Molecular Formula

C₈H₉ClO₄S₂

SMILES

CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)O

InChI

InChI=1S/C8H9ClO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3,(H,10,11)

InChIKey

YBTCUNQIEVRDNE-UHFFFAOYSA-N

Compound name

3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 267.96307 Da
Monoisotopic Mass: 2.1
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]+	268.97035	158.8
[M+Na]+	290.95229	167.3
[M+NH4]+	285.99689	165.4
[M+K]+	306.92623	162.1
[M-H]-	266.95579	157.3
[M+Na-2H]-	288.93774	159.8
[M]+	267.96252	160.5
[M]-	267.96362	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe