CID 455699

1-(4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl)ethanone

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]+ 221.11722 149.2
[M+Na]+ 243.09916 155.6
[M-H]- 219.10266 150.2
[M+NH4]+ 238.14376 166.3
[M+K]+ 259.07310 152.9
[M+H-H2O]+ 203.10720 143.8
[M+HCOO]- 265.10814 167.5
[M+CH3COO]- 279.12379 187.6
[M+Na-2H]- 241.08461 149.2
[M]+ 220.10939 148.6
[M]- 220.11049 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.