CID 469518

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

Structural Information

Molecular Formula
C21H16BrNO4S
SMILES
C1=CC=C(C=C1)C2C(C(=O)N2C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H16BrNO4S/c22-16-11-13-18(14-12-16)28(25,26)27-20-19(15-7-3-1-4-8-15)23(21(20)24)17-9-5-2-6-10-17/h1-14,19-20H
InChIKey
QUUXXLBRCQGSRP-UHFFFAOYSA-N
Compound name
(2-oxo-1,4-diphenylazetidin-3-yl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.99835 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.00563 177.0
[M+Na]+ 479.98757 186.2
[M-H]- 455.99107 189.7
[M+NH4]+ 475.03217 182.5
[M+K]+ 495.96151 177.5
[M+H-H2O]+ 439.99561 168.9
[M+HCOO]- 501.99655 190.1
[M+CH3COO]- 516.01220 224.2
[M+Na-2H]- 477.97302 181.4
[M]+ 456.99780 205.6
[M]- 456.99890 205.6
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.