CID 474245

Brl 673

Structural Information

Molecular Formula
C12H16O2S3
SMILES
C1=CC=C(C=C1)CSCC(=O)OCC(CS)S
InChI
InChI=1S/C12H16O2S3/c13-12(14-6-11(16)7-15)9-17-8-10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2
InChIKey
MSUOXOPKXLYJMV-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 2-benzylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03853 160.8
[M+Na]+ 311.02047 166.2
[M-H]- 287.02397 162.6
[M+NH4]+ 306.06507 176.4
[M+K]+ 326.99441 160.2
[M+H-H2O]+ 271.02851 154.1
[M+HCOO]- 333.02945 165.7
[M+CH3COO]- 347.04510 198.3
[M+Na-2H]- 309.00592 159.2
[M]+ 288.03070 164.5
[M]- 288.03180 164.5
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.