CID 474241

2,3-bis(sulfanyl)propyl propanoate

Structural Information

Molecular Formula
C6H12O2S2
SMILES
CCC(=O)OCC(CS)S
InChI
InChI=1S/C6H12O2S2/c1-2-6(7)8-3-5(10)4-9/h5,9-10H,2-4H2,1H3
InChIKey
VYTRTPDGUKGQRH-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

180.02788 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03516 136.0
[M+Na]+ 203.01710 142.6
[M-H]- 179.02060 136.2
[M+NH4]+ 198.06170 156.5
[M+K]+ 218.99104 140.8
[M+H-H2O]+ 163.02514 130.7
[M+HCOO]- 225.02608 146.8
[M+CH3COO]- 239.04173 180.1
[M+Na-2H]- 201.00255 134.9
[M]+ 180.02733 140.7
[M]- 180.02843 140.7
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