CID 121553

Brn 0982669

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

CCC(=O)C1=CC(=C(C=C1)OCC(CO)O)C

InChI

InChI=1S/C13H18O4/c1-3-12(16)10-4-5-13(9(2)6-10)17-8-11(15)7-14/h4-6,11,14-15H,3,7-8H2,1-2H3

InChIKey

HZDWPVWDLPPFOH-UHFFFAOYSA-N

Compound name

1-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.12051 Da
Monoisotopic Mass: 1.1
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	154.3
[M+Na]+	261.10973	164.6
[M+NH4]+	256.15433	160.3
[M+K]+	277.08367	160.2
[M-H]-	237.11323	153.9
[M+Na-2H]-	259.09518	157.7
[M]+	238.11996	155.3
[M]-	238.12106	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe