CID 131999631

2093536-12-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

335.97458 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98186 165.2
[M+Na]+ 358.96380 177.6
[M-H]- 334.96730 171.9
[M+NH4]+ 354.00840 182.3
[M+K]+ 374.93774 165.3
[M+H-H2O]+ 318.97184 164.5
[M+HCOO]- 380.97278 179.9
[M+CH3COO]- 394.98843 202.6
[M+Na-2H]- 356.94925 166.9
[M]+ 335.97403 181.1
[M]- 335.97513 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

No literature data available for this compound.

Patent stripe

patents stripe