CID 3718050

4-bromo-7-hydroxy-1-indanone

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1CC(=O)C2=C(C=CC(=C21)Br)O
InChI
InChI=1S/C9H7BrO2/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
InChIKey
ZTWBCFVYMDBPPD-UHFFFAOYSA-N
Compound name
4-bromo-7-hydroxy-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

225.96294 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.970216 141.1
[M+Na]+ 248.952158 154.4
[M-H]- 224.955664 147.7
[M+NH4]+ 243.996763 165.5
[M+K]+ 264.926098 143.1
[M+H-H2O]+ 208.960200 142.6
[M+HCOO]- 270.961141 161.5
[M+CH3COO]- 284.976791 183.5
[M+Na-2H]- 246.937606 147.3
[M]+ 225.96239142 159.1
[M]- 225.96348858 159.1
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