CID 3083634

Clavatol

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=CC(=C(C(=C1O)C)O)C(=O)C

InChI

InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3

InChIKey

AMZNYVFIWCPUAY-UHFFFAOYSA-N

Compound name

1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 18
Patents: 180.07864 Da
Monoisotopic Mass: 2.2
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	137.2
[M+Na]+	203.06786	149.8
[M+NH4]+	198.11246	144.5
[M+K]+	219.04180	145.2
[M-H]-	179.07136	137.8
[M+Na-2H]-	201.05331	141.9
[M]+	180.07809	139.1
[M]-	180.07919	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe