CID 22607119

552330-86-6

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1C2=C(C=CC(=C2)Br)C(=O)N1
InChI
InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKey
WJNKJYJCWXMBNV-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

596
Patents

210.96329 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 137.2
[M+Na]+ 233.95251 150.2
[M-H]- 209.95601 142.3
[M+NH4]+ 228.99711 160.7
[M+K]+ 249.92645 138.6
[M+H-H2O]+ 193.96055 138.0
[M+HCOO]- 255.96149 156.7
[M+CH3COO]- 269.97714 152.7
[M+Na-2H]- 231.93796 144.6
[M]+ 210.96274 153.8
[M]- 210.96384 153.8
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