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

6
Patents

206.04352 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05080 145.5
[M+Na]+ 229.03274 151.1
[M-H]- 205.03624 146.8
[M+NH4]+ 224.07734 165.9
[M+K]+ 245.00668 147.8
[M+H-H2O]+ 189.04078 140.4
[M+HCOO]- 251.04172 155.2
[M+CH3COO]- 265.05737 179.3
[M+Na-2H]- 227.01819 142.9
[M]+ 206.04297 145.9
[M]- 206.04407 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