CID 6476788

N-(trans-beta-styrenesulfonyl)-lthreonine-beta-lactone

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C[C@@H]1[C@@H](C(=O)O1)NS(=O)(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C12H13NO4S/c1-9-11(12(14)17-9)13-18(15,16)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11+/m1/s1
InChIKey
BGLIPSBQFBTQLZ-KLCSSHHSSA-N
Compound name
(E)-N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.05652 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 151.6
[M+Na]+ 290.04574 156.9
[M-H]- 266.04924 158.5
[M+NH4]+ 285.09034 160.1
[M+K]+ 306.01968 157.9
[M+H-H2O]+ 250.05378 138.7
[M+HCOO]- 312.05472 168.1
[M+CH3COO]- 326.07037 197.3
[M+Na-2H]- 288.03119 155.5
[M]+ 267.05597 162.8
[M]- 267.05707 162.8
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.