CID 474242

2,3-disulfanylpropyl benzoate

Structural Information

Molecular Formula
C10H12O2S2
SMILES
C1=CC=C(C=C1)C(=O)OCC(CS)S
InChI
InChI=1S/C10H12O2S2/c11-10(12-6-9(14)7-13)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2
InChIKey
CWAZYSKQYBYTFI-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.02788 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03516 147.1
[M+Na]+ 251.01710 153.7
[M-H]- 227.02060 150.3
[M+NH4]+ 246.06170 165.6
[M+K]+ 266.99104 150.4
[M+H-H2O]+ 211.02514 140.9
[M+HCOO]- 273.02608 158.7
[M+CH3COO]- 287.04173 187.1
[M+Na-2H]- 249.00255 147.1
[M]+ 228.02733 151.0
[M]- 228.02843 151.0
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.