CID 68489089

866767-06-8

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CC(=C2C(=C1N)C(=O)NC2=O)Br
InChI
InChI=1S/C8H5BrN2O2/c9-3-1-2-4(10)6-5(3)7(12)11-8(6)13/h1-2H,10H2,(H,11,12,13)
InChIKey
HUAUVOSVRZPBNM-UHFFFAOYSA-N
Compound name
4-amino-7-bromoisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

239.95345 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.960726 141.9
[M+Na]+ 262.942668 155.5
[M-H]- 238.946174 146.9
[M+NH4]+ 257.987273 163.8
[M+K]+ 278.916608 143.1
[M+H-H2O]+ 222.950710 142.0
[M+HCOO]- 284.951651 161.8
[M+CH3COO]- 298.967301 187.7
[M+Na-2H]- 260.928116 147.3
[M]+ 239.95290142 158.0
[M]- 239.95399858 158.0
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

patents stripe