CID 4689851

219539-06-7

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC(=O)C1=CC(=C(C=C1)OC)CO

InChI

InChI=1S/C10H12O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5,11H,6H2,1-2H3

InChIKey

XAQOWKKOGGBPBU-UHFFFAOYSA-N

Compound name

1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 180.07864 Da
Monoisotopic Mass: 0.7
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]+	181.08592	136.1
[M+Na]+	203.06786	144.5
[M-H]-	179.07136	139.0
[M+NH4]+	198.11246	155.9
[M+K]+	219.04180	143.0
[M+H-H2O]+	163.07590	130.8
[M+HCOO]-	225.07684	158.8
[M+CH3COO]-	239.09249	180.0
[M+Na-2H]-	201.05331	140.8
[M]+	180.07809	138.4
[M]-	180.07919	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe