CID 84664060

1708269-16-2

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

CS(=O)(=O)CC1(CCC1)C(=O)O

InChI

InChI=1S/C7H12O4S/c1-12(10,11)5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9)

InChIKey

WLKWHXHWEFZCJT-UHFFFAOYSA-N

Compound name

1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.04562 Da
Monoisotopic Mass: 0.0
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]+	193.052896	136.9
[M+Na]+	215.034838	141.7
[M-H]-	191.038344	138.8
[M+NH4]+	210.079443	150.9
[M+K]+	231.008778	143.5
[M+H-H2O]+	175.042880	127.7
[M+HCOO]-	237.043821	150.4
[M+CH3COO]-	251.059471	179.1
[M+Na-2H]-	213.020286	140.3
[M]+	192.04507142	147.1
[M]-	192.04616858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.