CID 108865

2-sulfanylethyl 3-sulfanylpropanoate

Structural Information

Molecular Formula
C5H10O2S2
SMILES
C(CS)C(=O)OCCS
InChI
InChI=1S/C5H10O2S2/c6-5(1-3-8)7-2-4-9/h8-9H,1-4H2
InChIKey
ROKHJQGWQDMQSQ-UHFFFAOYSA-N
Compound name
2-sulfanylethyl 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

166.01222 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.019496 131.5
[M+Na]+ 189.001438 138.8
[M-H]- 165.004944 131.8
[M+NH4]+ 184.046043 152.6
[M+K]+ 204.975378 136.8
[M+H-H2O]+ 149.009480 126.3
[M+HCOO]- 211.010421 143.7
[M+CH3COO]- 225.026071 176.3
[M+Na-2H]- 186.986886 131.8
[M]+ 166.01167142 136.4
[M]- 166.01276858 136.4
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