CID 3007346

4-[(4-hydroxyphenyl)methyl]heptane-3,5-dione

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCC(=O)C(CC1=CC=C(C=C1)O)C(=O)CC

InChI

InChI=1S/C14H18O3/c1-3-13(16)12(14(17)4-2)9-10-5-7-11(15)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3

InChIKey

MFFJEDKYVVWWID-UHFFFAOYSA-N

Compound name

4-[(4-hydroxyphenyl)methyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 234.1256 Da
Monoisotopic Mass: 2.4
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]+	235.13288	154.2
[M+Na]+	257.11482	159.7
[M-H]-	233.11832	156.1
[M+NH4]+	252.15942	171.2
[M+K]+	273.08876	157.6
[M+H-H2O]+	217.12286	148.2
[M+HCOO]-	279.12380	173.7
[M+CH3COO]-	293.13945	191.9
[M+Na-2H]-	255.10027	154.9
[M]+	234.12505	155.5
[M]-	234.12615	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe