CID 3056962

73926-96-2

Structural Information

Molecular Formula
C10H19NO4S
SMILES
CCOC(=O)C[C@@H](C(=O)OCC)NCCS
InChI
InChI=1S/C10H19NO4S/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2/h8,11,16H,3-7H2,1-2H3/t8-/m0/s1
InChIKey
KJPQYMHECMTDRG-QMMMGPOBSA-N
Compound name
diethyl (2S)-2-(2-sulfanylethylamino)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10349 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11077 158.3
[M+Na]+ 272.09271 162.4
[M-H]- 248.09621 157.9
[M+NH4]+ 267.13731 175.4
[M+K]+ 288.06665 162.0
[M+H-H2O]+ 232.10075 151.8
[M+HCOO]- 294.10169 174.5
[M+CH3COO]- 308.11734 195.2
[M+Na-2H]- 270.07816 157.0
[M]+ 249.10294 164.5
[M]- 249.10404 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.