CID 21907535

808127-76-6

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
C1C2=C(C=C(C=C2Br)O)C(=O)N1
InChI
InChI=1S/C8H6BrNO2/c9-7-2-4(11)1-5-6(7)3-10-8(5)12/h1-2,11H,3H2,(H,10,12)
InChIKey
BQPRSUFYMWPKEI-UHFFFAOYSA-N
Compound name
4-bromo-6-hydroxy-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

226.95819 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 140.4
[M+Na]+ 249.94741 153.6
[M-H]- 225.95091 144.5
[M+NH4]+ 244.99201 162.7
[M+K]+ 265.92135 141.5
[M+H-H2O]+ 209.95545 141.3
[M+HCOO]- 271.95639 158.5
[M+CH3COO]- 285.97204 180.9
[M+Na-2H]- 247.93286 146.6
[M]+ 226.95764 156.9
[M]- 226.95874 156.9
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