CID 181511

Lunularin

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O

InChI

InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2

InChIKey

ILEYXPCRQKRNIJ-UHFFFAOYSA-N

Compound name

3-[2-(4-hydroxyphenyl)ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 45
Patents: 214.09938 Da
Monoisotopic Mass: 3.5
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]+	215.106656	146.7
[M+Na]+	237.088598	154.3
[M-H]-	213.092104	151.1
[M+NH4]+	232.133203	164.1
[M+K]+	253.062538	149.7
[M+H-H2O]+	197.096640	140.2
[M+HCOO]-	259.097581	168.6
[M+CH3COO]-	273.113231	183.3
[M+Na-2H]-	235.074046	152.5
[M]+	214.09883142	145.7
[M]-	214.09992858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe