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

139
Patents

315.11404 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.121316 171.9
[M+Na]+ 338.103258 176.7
[M-H]- 314.106764 175.0
[M+NH4]+ 333.147863 186.2
[M+K]+ 354.077198 175.4
[M+H-H2O]+ 298.111300 165.2
[M+HCOO]- 360.112241 187.0
[M+CH3COO]- 374.127891 203.2
[M+Na-2H]- 336.088706 175.0
[M]+ 315.11349142 177.5
[M]- 315.11458858 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