CID 492072

N-(phenethylsulfonyl)-l-threonine-beta-lactone

Structural Information

Molecular Formula
C12H15NO4S
SMILES
C[C@@H]1[C@@H](C(=O)O1)NS(=O)(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C12H15NO4S/c1-9-11(12(14)17-9)13-18(15,16)8-7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+/m1/s1
InChIKey
FZROEOBUTIJLGC-KOLCDFICSA-N
Compound name
N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-2-phenylethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.07217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 152.1
[M+Na]+ 292.06139 157.0
[M-H]- 268.06489 158.9
[M+NH4]+ 287.10599 160.5
[M+K]+ 308.03533 158.6
[M+H-H2O]+ 252.06943 139.1
[M+HCOO]- 314.07037 168.3
[M+CH3COO]- 328.08602 198.7
[M+Na-2H]- 290.04684 156.0
[M]+ 269.07162 164.0
[M]- 269.07272 164.0
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.