CID 3063200

100079-26-3

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

141
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

literature stripe

Patent stripe

patents stripe