CID 736409

17764-93-1

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CCC(=O)C1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey
NDXLYRKTHTZXRC-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

49
Patents

227.97859 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.9
[M+Na]+ 250.96781 142.3
[M+NH4]+ 246.01241 143.5
[M+K]+ 266.94175 142.7
[M-H]- 226.97131 138.9
[M+Na-2H]- 248.95326 142.0
[M]+ 227.97804 138.1
[M]- 227.97914 138.1
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