CID 282155

Nsc135331

Structural Information

Molecular Formula
C13H15Br2NO2S
SMILES
C1C2CN(C2CC(C1Br)Br)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C13H15Br2NO2S/c14-11-6-9-8-16(13(9)7-12(11)15)19(17,18)10-4-2-1-3-5-10/h1-5,9,11-13H,6-8H2
InChIKey
UVEUJHUBZDYONZ-UHFFFAOYSA-N
Compound name
7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

406.91904 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.92632 137.4
[M+Na]+ 429.90826 146.3
[M-H]- 405.91176 145.5
[M+NH4]+ 424.95286 148.8
[M+K]+ 445.88220 134.1
[M+H-H2O]+ 389.91630 141.9
[M+HCOO]- 451.91724 144.7
[M+CH3COO]- 465.93289 217.8
[M+Na-2H]- 427.89371 144.1
[M]+ 406.91849 176.8
[M]- 406.91959 176.8
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

No patent data available for this compound.