CID 155973402

2648962-70-1

Structural Information

Molecular Formula
C14H9BrN2O4
SMILES
C1C2CC1(C(=O)NC2=O)N3C(=O)C4=C(C3=O)C=C(C=C4)Br
InChI
InChI=1S/C14H9BrN2O4/c15-7-1-2-8-9(3-7)12(20)17(11(8)19)14-4-6(5-14)10(18)16-13(14)21/h1-3,6H,4-5H2,(H,16,18,21)
InChIKey
NRRGKVZISHBNBR-UHFFFAOYSA-N
Compound name
5-bromo-2-(2,4-dioxo-3-azabicyclo[3.1.1]heptan-1-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.97458 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.98186 166.3
[M+Na]+ 370.96380 176.7
[M-H]- 346.96730 168.9
[M+NH4]+ 366.00840 182.4
[M+K]+ 386.93774 168.7
[M+H-H2O]+ 330.97184 162.8
[M+HCOO]- 392.97278 174.4
[M+CH3COO]- 406.98843 177.6
[M+Na-2H]- 368.94925 173.6
[M]+ 347.97403 194.4
[M]- 347.97513 194.4
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.