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]+ 250.110766 158.3
[M+Na]+ 272.092708 162.4
[M-H]- 248.096214 157.9
[M+NH4]+ 267.137313 175.4
[M+K]+ 288.066648 162.0
[M+H-H2O]+ 232.100750 151.8
[M+HCOO]- 294.101691 174.5
[M+CH3COO]- 308.117341 195.2
[M+Na-2H]- 270.078156 157.0
[M]+ 249.10294142 164.5
[M]- 249.10403858 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.