CID 11058277

162221-28-5

Structural Information

Molecular Formula
C17H16N2O7S
SMILES
C1=CC=C(C=C1)C[C@H]2[C@H](OC(=O)N2)COS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O7S/c20-17-18-15(10-12-4-2-1-3-5-12)16(26-17)11-25-27(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15-16H,10-11H2,(H,18,20)/t15-,16+/m0/s1
InChIKey
BONCYQJFFSZGTE-JKSUJKDBSA-N
Compound name
[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

392.0678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07508 182.5
[M+Na]+ 415.05702 193.4
[M+NH4]+ 410.10162 187.0
[M+K]+ 431.03096 192.2
[M-H]- 391.06052 186.7
[M+Na-2H]- 413.04247 187.7
[M]+ 392.06725 185.3
[M]- 392.06835 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe