CID 469517

(2-oxo-1,4-diphenyl-azetidin-3-yl) 4-nitrobenzenesulfonate

Structural Information

Molecular Formula
C21H16N2O6S
SMILES
C1=CC=C(C=C1)C2C(C(=O)N2C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H16N2O6S/c24-21-20(29-30(27,28)18-13-11-17(12-14-18)23(25)26)19(15-7-3-1-4-8-15)22(21)16-9-5-2-6-10-16/h1-14,19-20H
InChIKey
MEKUJNUCSVYRSF-UHFFFAOYSA-N
Compound name
(2-oxo-1,4-diphenylazetidin-3-yl) 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0729 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08018 190.7
[M+Na]+ 447.06212 193.5
[M-H]- 423.06562 200.7
[M+NH4]+ 442.10672 190.8
[M+K]+ 463.03606 188.6
[M+H-H2O]+ 407.07016 177.2
[M+HCOO]- 469.07110 205.5
[M+CH3COO]- 483.08675 218.4
[M+Na-2H]- 445.04757 195.1
[M]+ 424.07235 199.1
[M]- 424.07345 199.1
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.