CID 57469275

Schembl98110

Structural Information

Molecular Formula
C12H22O4S2
SMILES
CC(CC(=O)OCCCCOC(=O)CC(C)S)S
InChI
InChI=1S/C12H22O4S2/c1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h9-10,17-18H,3-8H2,1-2H3
InChIKey
LABQKWYHWCYABU-UHFFFAOYSA-N
Compound name
4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3811
Patents

294.09595 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10323 168.0
[M+Na]+ 317.08517 171.3
[M-H]- 293.08867 166.9
[M+NH4]+ 312.12977 183.5
[M+K]+ 333.05911 169.3
[M+H-H2O]+ 277.09321 161.5
[M+HCOO]- 339.09415 175.5
[M+CH3COO]- 353.10980 201.5
[M+Na-2H]- 315.07062 162.8
[M]+ 294.09540 175.8
[M]- 294.09650 175.8
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.