CID 115024682

2-methanesulfonylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H14O4S
SMILES
CS(=O)(=O)C1CCCCC1C(=O)O
InChI
InChI=1S/C8H14O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey
ALMLYPSLSBNOJH-UHFFFAOYSA-N
Compound name
2-methylsulfonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06128 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06856 141.7
[M+Na]+ 229.05050 147.5
[M-H]- 205.05400 143.5
[M+NH4]+ 224.09510 160.2
[M+K]+ 245.02444 145.7
[M+H-H2O]+ 189.05854 137.0
[M+HCOO]- 251.05948 154.3
[M+CH3COO]- 265.07513 178.7
[M+Na-2H]- 227.03595 143.2
[M]+ 206.06073 140.4
[M]- 206.06183 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.