CID 492079

N-(phenylmethanesulfonyl)-d-allo-threonine-beta-lactone

Structural Information

Molecular Formula
C11H13NO4S
SMILES
C[C@@H]1[C@H](C(=O)O1)NS(=O)(=O)CC2=CC=CC=C2
InChI
InChI=1S/C11H13NO4S/c1-8-10(11(13)16-8)12-17(14,15)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3/t8-,10-/m1/s1
InChIKey
UNIOLEAYCPMWHC-PSASIEDQSA-N
Compound name
N-[(2R,3R)-2-methyl-4-oxooxetan-3-yl]-1-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.05653 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 147.5
[M+Na]+ 278.04575 152.9
[M-H]- 254.04925 154.5
[M+NH4]+ 273.09035 156.5
[M+K]+ 294.01969 154.7
[M+H-H2O]+ 238.05379 134.7
[M+HCOO]- 300.05473 164.1
[M+CH3COO]- 314.07038 195.8
[M+Na-2H]- 276.03120 152.0
[M]+ 255.05598 159.1
[M]- 255.05708 159.1
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.