CID 13903293

2-(5-bromo-4-oxopentyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C13H12BrNO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)CBr
InChI
InChI=1S/C13H12BrNO3/c14-8-9(16)4-3-7-15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,5-6H,3-4,7-8H2
InChIKey
PSKJVCNFAMZUFJ-UHFFFAOYSA-N
Compound name
2-(5-bromo-4-oxopentyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

309.00006 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00734 161.7
[M+Na]+ 331.98928 173.7
[M-H]- 307.99278 167.6
[M+NH4]+ 327.03388 181.9
[M+K]+ 347.96322 162.2
[M+H-H2O]+ 291.99732 161.4
[M+HCOO]- 353.99826 180.6
[M+CH3COO]- 368.01391 200.8
[M+Na-2H]- 329.97473 165.3
[M]+ 308.99951 182.7
[M]- 309.00061 182.7
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