CID 3063199

1-heptanone, 1-(3,4,5-trihydroxyphenyl)-

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

CCCCCCC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C13H18O4/c1-2-3-4-5-6-10(14)9-7-11(15)13(17)12(16)8-9/h7-8,15-17H,2-6H2,1H3

InChIKey

LJPMCPHSTVMALD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 238.12051 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.12779	154.6
[M+Na]+	261.10973	165.0
[M+NH4]+	256.15433	160.4
[M+K]+	277.08367	160.3
[M-H]-	237.11323	153.9
[M+Na-2H]-	259.09518	157.5
[M]+	238.11996	155.6
[M]-	238.12106	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe