CID 11970472

Disodium 1-sulphonatocyclohexanecarboxylate

Structural Information

Molecular Formula

C₇H₁₂O₅S

SMILES

C1CCC(CC1)(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C7H12O5S/c8-6(9)7(13(10,11)12)4-2-1-3-5-7/h1-5H2,(H,8,9)(H,10,11,12)

InChIKey

NUUWTVSNCJJERP-UHFFFAOYSA-N

Compound name

1-sulfocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 208.04054 Da
Monoisotopic Mass: 0.3
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]+	209.047816	141.6
[M+Na]+	231.029758	147.0
[M-H]-	207.033264	141.8
[M+NH4]+	226.074363	160.7
[M+K]+	247.003698	145.4
[M+H-H2O]+	191.037800	137.9
[M+HCOO]-	253.038741	153.1
[M+CH3COO]-	267.054391	173.7
[M+Na-2H]-	229.015206	145.5
[M]+	208.03999142	139.4
[M]-	208.04108858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe