CID 64604

126164-66-7

Structural Information

Molecular Formula

C₁₈H₂₂O₃

SMILES

COC(=O)C12CC3CC(C1)CC(C3)(C2)C4=CC=C(C=C4)O

InChI

InChI=1S/C18H22O3/c1-21-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(19)5-3-14/h2-5,12-13,19H,6-11H2,1H3

InChIKey

ACUWZNKUALBCHV-UHFFFAOYSA-N

Compound name

methyl 3-(4-hydroxyphenyl)adamantane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.1569 Da
Monoisotopic Mass: 3.8
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]+	287.164176	168.5
[M+Na]+	309.146118	171.0
[M-H]-	285.149624	165.7
[M+NH4]+	304.190723	192.0
[M+K]+	325.120058	166.9
[M+H-H2O]+	269.154160	160.2
[M+HCOO]-	331.155101	173.3
[M+CH3COO]-	345.170751	176.0
[M+Na-2H]-	307.131566	177.9
[M]+	286.15635142	169.2
[M]-	286.15744858	169.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.