CID 28512

17386-89-9

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,12-13H,2-3H2,1H3

InChIKey

NLERVTXJOGYIKC-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 180.07864 Da
Monoisotopic Mass: 1.7
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]+	181.085916	137.0
[M+Na]+	203.067858	145.0
[M-H]-	179.071364	138.4
[M+NH4]+	198.112463	156.0
[M+K]+	219.041798	142.5
[M+H-H2O]+	163.075900	131.9
[M+HCOO]-	225.076841	158.1
[M+CH3COO]-	239.092491	177.5
[M+Na-2H]-	201.053306	141.1
[M]+	180.07809142	137.3
[M]-	180.07918858	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe