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

literature stripe

Patent stripe

patents stripe