CID 281290

2-benzenesulfonyl-2-methyl-octanoic acid

Structural Information

Molecular Formula
C15H22O4S
SMILES
CCCCCCC(C)(C(=O)O)S(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22O4S/c1-3-4-5-9-12-15(2,14(16)17)20(18,19)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,16,17)
InChIKey
BRRBOAFMITZWGZ-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-2-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.12387 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13115 169.6
[M+Na]+ 321.11309 174.9
[M-H]- 297.11659 171.2
[M+NH4]+ 316.15769 184.3
[M+K]+ 337.08703 171.3
[M+H-H2O]+ 281.12113 163.5
[M+HCOO]- 343.12207 182.8
[M+CH3COO]- 357.13772 197.7
[M+Na-2H]- 319.09854 172.0
[M]+ 298.12332 173.9
[M]- 298.12442 173.9
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

patents stripe