CID 421

Dihydrolipoic acid

Structural Information

Molecular Formula
C8H16O2S2
SMILES
C(CCC(=O)O)CC(CCS)S
InChI
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
InChIKey
IZFHEQBZOYJLPK-UHFFFAOYSA-N
Compound name
6,8-bis(sulfanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

428
References

15963
Patents

208.05917 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06645 144.7
[M+Na]+ 231.04839 149.8
[M-H]- 207.05189 142.9
[M+NH4]+ 226.09299 163.2
[M+K]+ 247.02233 146.5
[M+H-H2O]+ 191.05643 139.2
[M+HCOO]- 253.05737 153.3
[M+CH3COO]- 267.07302 184.0
[M+Na-2H]- 229.03384 142.3
[M]+ 208.05862 148.3
[M]- 208.05972 148.3
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.