CID 118753585

Chembl3544692

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

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

InChI

InChI=1S/C14H16O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8-9,14-17H,7H2,1H3

InChIKey

VURKJRPIIZIBLT-UHFFFAOYSA-N

Compound name

1-(6-hydroxynaphthalen-2-yl)butane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.10994 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]+	233.117216	151.8
[M+Na]+	255.099158	158.3
[M-H]-	231.102664	152.4
[M+NH4]+	250.143763	168.8
[M+K]+	271.073098	154.6
[M+H-H2O]+	215.107200	146.3
[M+HCOO]-	277.108141	168.6
[M+CH3COO]-	291.123791	186.5
[M+Na-2H]-	253.084606	155.4
[M]+	232.10939142	150.6
[M]-	232.11048858	150.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.