CID 49378

67114-29-8

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(C(C)C)C(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C13H18O3/c1-4-10(8(2)3)13(16)9-5-6-11(14)12(15)7-9/h5-8,10,14-15H,4H2,1-3H3
InChIKey
VPPGKTFYMWNQDC-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.3
[M+Na]+ 245.11482 161.8
[M+NH4]+ 240.15942 157.8
[M+K]+ 261.08876 157.7
[M-H]- 221.11832 151.2
[M+Na-2H]- 243.10027 154.8
[M]+ 222.12505 152.5
[M]- 222.12615 152.5
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.