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]+ 227.965466 140.4
[M+Na]+ 249.947408 153.6
[M-H]- 225.950914 144.5
[M+NH4]+ 244.992013 162.7
[M+K]+ 265.921348 141.5
[M+H-H2O]+ 209.955450 141.3
[M+HCOO]- 271.956391 158.5
[M+CH3COO]- 285.972041 180.9
[M+Na-2H]- 247.932856 146.6
[M]+ 226.95764142 156.9
[M]- 226.95873858 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