CID 230357

2-(3-bromo-2,2-dimethylpropyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)CBr
InChI
InChI=1S/C13H14BrNO2/c1-13(2,7-14)8-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6H,7-8H2,1-2H3
InChIKey
LQAHBCLEIHEEPN-UHFFFAOYSA-N
Compound name
2-(3-bromo-2,2-dimethylpropyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

295.02078 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02806 161.9
[M+Na]+ 318.01000 174.5
[M-H]- 294.01350 168.1
[M+NH4]+ 313.05460 183.0
[M+K]+ 333.98394 163.0
[M+H-H2O]+ 278.01804 162.3
[M+HCOO]- 340.01898 179.9
[M+CH3COO]- 354.03463 199.2
[M+Na-2H]- 315.99545 167.2
[M]+ 295.02023 182.4
[M]- 295.02133 182.4
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

patents stripe