CID 11723227

N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C14H21NO5S
SMILES
CC(C)(C)OC(=O)N[C@@H](COS(=O)(=O)C)C1=CC=CC=C1
InChI
InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKey
QMCZMSKKAHWYBJ-LBPRGKRZSA-N
Compound name
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

315.11404 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12132 171.9
[M+Na]+ 338.10326 176.7
[M-H]- 314.10676 175.0
[M+NH4]+ 333.14786 186.2
[M+K]+ 354.07720 175.4
[M+H-H2O]+ 298.11130 165.2
[M+HCOO]- 360.11224 187.0
[M+CH3COO]- 374.12789 203.2
[M+Na-2H]- 336.08871 175.0
[M]+ 315.11349 177.4
[M]- 315.11459 177.5
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

patents stripe