CID 31566

Diethyl bis(2-aminoethylthio)malonate dihydrochloride

Structural Information

Molecular Formula
C11H22N2O4S2
SMILES
CCOC(=O)C(C(=O)OCC)(SCCN)SCCN
InChI
InChI=1S/C11H22N2O4S2/c1-3-16-9(14)11(18-7-5-12,19-8-6-13)10(15)17-4-2/h3-8,12-13H2,1-2H3
InChIKey
WQMXVWDGMPECSY-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(2-aminoethylsulfanyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1021 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10938 171.1
[M+Na]+ 333.09132 173.5
[M-H]- 309.09482 168.4
[M+NH4]+ 328.13592 184.5
[M+K]+ 349.06526 169.9
[M+H-H2O]+ 293.09936 163.7
[M+HCOO]- 355.10030 179.9
[M+CH3COO]- 369.11595 205.9
[M+Na-2H]- 331.07677 168.5
[M]+ 310.10155 175.1
[M]- 310.10265 175.1
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.