CID 10932968

1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=CCOC1=CC(=C(C=C1)C(=O)C)O)C
InChI
InChI=1S/C13H16O3/c1-9(2)6-7-16-11-4-5-12(10(3)14)13(15)8-11/h4-6,8,15H,7H2,1-3H3
InChIKey
XLMGRHZTEMOJJU-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

220.10994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 148.9
[M+Na]+ 243.099158 156.1
[M-H]- 219.102664 151.3
[M+NH4]+ 238.143763 166.9
[M+K]+ 259.073098 153.7
[M+H-H2O]+ 203.107200 143.2
[M+HCOO]- 265.108141 169.7
[M+CH3COO]- 279.123791 188.5
[M+Na-2H]- 241.084606 150.7
[M]+ 220.10939142 150.7
[M]- 220.11048858 150.7
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