CID 118753584

Chembl3544691

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC(=O)C(CC1=CC2=C(C=C1)C=C(C=C2)O)O

InChI

InChI=1S/C14H14O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8,14,16-17H,7H2,1H3

InChIKey

QBALWNKUKFNSQF-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(6-hydroxynaphthalen-2-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.0943 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]+	231.10158	150.1
[M+Na]+	253.08352	157.3
[M-H]-	229.08702	152.1
[M+NH4]+	248.12812	167.8
[M+K]+	269.05746	153.8
[M+H-H2O]+	213.09156	144.3
[M+HCOO]-	275.09250	168.6
[M+CH3COO]-	289.10815	188.1
[M+Na-2H]-	251.06897	154.1
[M]+	230.09375	150.0
[M]-	230.09485	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.