CID 49722

Cyclopentyl 3,4-dihydroxyphenyl ketone

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CCC(C1)C(=O)C2=CC(=C(C=C2)O)O

InChI

InChI=1S/C12H14O3/c13-10-6-5-9(7-11(10)14)12(15)8-3-1-2-4-8/h5-8,13-14H,1-4H2

InChIKey

ICPUNZJSJWFCOT-UHFFFAOYSA-N

Compound name

cyclopentyl-(3,4-dihydroxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.0943 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]+	207.101576	144.9
[M+Na]+	229.083518	151.1
[M-H]-	205.087024	149.0
[M+NH4]+	224.128123	164.1
[M+K]+	245.057458	148.0
[M+H-H2O]+	189.091560	139.3
[M+HCOO]-	251.092501	164.7
[M+CH3COO]-	265.108151	179.9
[M+Na-2H]-	227.068966	146.1
[M]+	206.09375142	141.2
[M]-	206.09484858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.