CID 2724757

5068-28-0

Structural Information

Molecular Formula
C15H21NO4S
SMILES
CC(C)(C)OC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
IFVORPLRHYROAA-LBPRGKRZSA-N
Compound name
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

200
Patents

311.11914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 174.0
[M+Na]+ 334.10836 177.2
[M-H]- 310.11186 175.2
[M+NH4]+ 329.15296 187.7
[M+K]+ 350.08230 174.8
[M+H-H2O]+ 294.11640 167.1
[M+HCOO]- 356.11734 187.3
[M+CH3COO]- 370.13299 202.8
[M+Na-2H]- 332.09381 173.7
[M]+ 311.11859 177.2
[M]- 311.11969 177.2
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.