CID 44435680

5-bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Structural Information

Molecular Formula
C13H9BrN2O4
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C13H9BrN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4H2,(H,15,17,18)
InChIKey
MWMSBQXTHIEBNT-UHFFFAOYSA-N
Compound name
5-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

257
Patents

335.97458 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.981856 165.2
[M+Na]+ 358.963798 177.6
[M-H]- 334.967304 171.9
[M+NH4]+ 354.008403 182.3
[M+K]+ 374.937738 165.3
[M+H-H2O]+ 318.971840 164.5
[M+HCOO]- 380.972781 179.9
[M+CH3COO]- 394.988431 202.6
[M+Na-2H]- 356.949246 166.9
[M]+ 335.97403142 181.1
[M]- 335.97512858 181.1
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