CID 4079589

4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-butanone

Structural Information

Molecular Formula
C12H15BrO3
SMILES
CCOC1=C(C=C(C=C1)Br)C(CC(=O)C)O
InChI
InChI=1S/C12H15BrO3/c1-3-16-12-5-4-9(13)7-10(12)11(15)6-8(2)14/h4-5,7,11,15H,3,6H2,1-2H3
InChIKey
KDSKUVBWMBVOHM-UHFFFAOYSA-N
Compound name
4-(5-bromo-2-ethoxyphenyl)-4-hydroxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 156.6
[M+Na]+ 309.00967 166.6
[M-H]- 285.01317 161.4
[M+NH4]+ 304.05427 175.4
[M+K]+ 324.98361 155.9
[M+H-H2O]+ 269.01771 156.2
[M+HCOO]- 331.01865 174.9
[M+CH3COO]- 345.03430 196.5
[M+Na-2H]- 306.99512 159.8
[M]+ 286.01990 177.0
[M]- 286.02100 177.0
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

No patent data available for this compound.