CID 111380

68845-22-7

Structural Information

Molecular Formula
C10H22O4S
SMILES
CC(C)CCCC(C)CC(O)S(=O)(=O)O
InChI
InChI=1S/C10H22O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h8-11H,4-7H2,1-3H3,(H,12,13,14)
InChIKey
UASCJGZMOHONDS-UHFFFAOYSA-N
Compound name
1-hydroxy-3,7-dimethyloctane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12389 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13117 154.9
[M+Na]+ 261.11311 159.2
[M-H]- 237.11661 151.9
[M+NH4]+ 256.15771 171.4
[M+K]+ 277.08705 157.5
[M+H-H2O]+ 221.12115 150.1
[M+HCOO]- 283.12209 165.6
[M+CH3COO]- 297.13774 187.0
[M+Na-2H]- 259.09856 153.1
[M]+ 238.12334 157.9
[M]- 238.12444 157.9
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.