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]+ 207.068556 141.7
[M+Na]+ 229.050498 147.5
[M-H]- 205.054004 143.5
[M+NH4]+ 224.095103 160.2
[M+K]+ 245.024438 145.7
[M+H-H2O]+ 189.058540 137.0
[M+HCOO]- 251.059481 154.3
[M+CH3COO]- 265.075131 178.7
[M+Na-2H]- 227.035946 143.2
[M]+ 206.06073142 140.4
[M]- 206.06182858 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.