CID 21632

5466-89-7

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

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

InChIKey

VDQLKIBLTMPAHI-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 63
References: 57
Patents: 180.07864 Da
Monoisotopic Mass: 2.6
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	137.9
[M+Na]+	203.06786	149.3
[M+NH4]+	198.11246	145.1
[M+K]+	219.04180	145.2
[M-H]-	179.07136	138.2
[M+Na-2H]-	201.05331	142.6
[M]+	180.07809	139.4
[M]-	180.07919	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe