CID 3063200

1-(3,4,5-trihydroxyphenyl)nonan-1-one

Structural Information

Molecular Formula
C15H22O4
SMILES
CCCCCCCCC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3
InChIKey
NVFRHTFJDGAFQS-UHFFFAOYSA-N
Compound name
1-(3,4,5-trihydroxyphenyl)nonan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

120
Patents

266.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 163.0
[M+Na]+ 289.14102 169.1
[M-H]- 265.14452 162.4
[M+NH4]+ 284.18562 178.0
[M+K]+ 305.11496 165.3
[M+H-H2O]+ 249.14906 157.1
[M+HCOO]- 311.15000 181.1
[M+CH3COO]- 325.16565 193.6
[M+Na-2H]- 287.12647 163.2
[M]+ 266.15125 165.1
[M]- 266.15235 165.1
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.