CID 455699

Refchem:912548

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=C)C(CC1=C(C=CC(=C1)C(=O)C)O)O
InChI
InChI=1S/C13H16O3/c1-8(2)13(16)7-11-6-10(9(3)14)4-5-12(11)15/h4-6,13,15-16H,1,7H2,2-3H3
InChIKey
BVZFRLZZCDLQQH-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

220.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.2
[M+Na]+ 243.099158 155.6
[M-H]- 219.102664 150.2
[M+NH4]+ 238.143763 166.3
[M+K]+ 259.073098 152.9
[M+H-H2O]+ 203.107200 143.8
[M+HCOO]- 265.108141 167.5
[M+CH3COO]- 279.123791 187.6
[M+Na-2H]- 241.084606 149.2
[M]+ 220.10939142 148.6
[M]- 220.11048858 148.6
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

No patent data available for this compound.