CID 49378

1-(3,4-dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one

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]+ 223.132876 150.7
[M+Na]+ 245.114818 156.9
[M-H]- 221.118324 151.8
[M+NH4]+ 240.159423 167.9
[M+K]+ 261.088758 154.8
[M+H-H2O]+ 205.122860 145.3
[M+HCOO]- 267.123801 168.8
[M+CH3COO]- 281.139451 188.5
[M+Na-2H]- 243.100266 150.7
[M]+ 222.12505142 150.9
[M]- 222.12614858 150.9
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.