CID 50986530

2-(cyclohexanesulfonyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C11H20O4S
SMILES
CC(C)C(C(=O)O)S(=O)(=O)C1CCCCC1
InChI
InChI=1S/C11H20O4S/c1-8(2)10(11(12)13)16(14,15)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKey
RZCUHVRKXPGBBB-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfonyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10823 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11551 154.8
[M+Na]+ 271.09745 157.7
[M-H]- 247.10095 155.7
[M+NH4]+ 266.14205 171.0
[M+K]+ 287.07139 156.4
[M+H-H2O]+ 231.10549 149.5
[M+HCOO]- 293.10643 164.3
[M+CH3COO]- 307.12208 188.3
[M+Na-2H]- 269.08290 153.3
[M]+ 248.10768 152.9
[M]- 248.10878 152.9
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.