CID 167737140

5-bromo-2-(2,5-dioxopyrrolidin-3-yl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C12H7BrN2O4
SMILES
C1C(C(=O)NC1=O)N2C(=O)C3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C12H7BrN2O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4H2,(H,14,16,17)
InChIKey
IJBDEAUOFIVQBX-UHFFFAOYSA-N
Compound name
5-bromo-2-(2,5-dioxopyrrolidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.95892 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96620 162.5
[M+Na]+ 344.94814 176.2
[M-H]- 320.95164 170.0
[M+NH4]+ 339.99274 182.0
[M+K]+ 360.92208 164.4
[M+H-H2O]+ 304.95618 162.8
[M+HCOO]- 366.95712 179.7
[M+CH3COO]- 380.97277 199.5
[M+Na-2H]- 342.93359 163.1
[M]+ 321.95837 180.0
[M]- 321.95947 180.0
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.