CID 10104452

5-(1,2-dithiolan-4-yl)pentanoic acid

Structural Information

Molecular Formula
C8H14O2S2
SMILES
C1C(CSS1)CCCCC(=O)O
InChI
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-11-12-6-7/h7H,1-6H2,(H,9,10)
InChIKey
YGXKWXGMWPKPQK-UHFFFAOYSA-N
Compound name
5-(dithiolan-4-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

206.04352 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.050796 145.5
[M+Na]+ 229.032738 151.1
[M-H]- 205.036244 146.8
[M+NH4]+ 224.077343 165.9
[M+K]+ 245.006678 147.8
[M+H-H2O]+ 189.040780 140.4
[M+HCOO]- 251.041721 155.2
[M+CH3COO]- 265.057371 179.3
[M+Na-2H]- 227.018186 142.9
[M]+ 206.04297142 145.9
[M]- 206.04406858 145.9
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