CID 108865

2-mercaptoethyl 3-mercaptopropionate

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
1
Annotation Hits

0
References

13
Patents

166.01222 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01950 131.5
[M+Na]+ 189.00144 138.8
[M-H]- 165.00494 131.8
[M+NH4]+ 184.04604 152.6
[M+K]+ 204.97538 136.8
[M+H-H2O]+ 149.00948 126.3
[M+HCOO]- 211.01042 143.7
[M+CH3COO]- 225.02607 176.3
[M+Na-2H]- 186.98689 131.8
[M]+ 166.01167 136.4
[M]- 166.01277 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