CID 10932971

1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)C)O)C
InChI
InChI=1S/C13H16O3/c1-8(2)4-5-11-12(15)7-6-10(9(3)14)13(11)16/h4,6-7,15-16H,5H2,1-3H3
InChIKey
HUEWXRMYZUGMME-UHFFFAOYSA-N
Compound name
1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

220.10994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 148.6
[M+Na]+ 243.099158 156.4
[M-H]- 219.102664 150.1
[M+NH4]+ 238.143763 166.3
[M+K]+ 259.073098 153.2
[M+H-H2O]+ 203.107200 143.5
[M+HCOO]- 265.108141 168.0
[M+CH3COO]- 279.123791 187.3
[M+Na-2H]- 241.084606 149.3
[M]+ 220.10939142 149.0
[M]- 220.11048858 149.0
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