CID 59817

104097-39-4

Structural Information

Molecular Formula
C11H14O2S2
SMILES
C1=CC=C(C=C1)CC(=O)OCC(CS)S
InChI
InChI=1S/C11H14O2S2/c12-11(13-7-10(15)8-14)6-9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2
InChIKey
QTLYUIWSFRLABZ-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.04352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05080 150.7
[M+Na]+ 265.03274 161.2
[M+NH4]+ 260.07734 159.4
[M+K]+ 281.00668 151.6
[M-H]- 241.03624 152.7
[M+Na-2H]- 263.01819 155.5
[M]+ 242.04297 153.7
[M]- 242.04407 153.7
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

No patent data available for this compound.