CID 141339

27174-71-6

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

COC(=O)CC12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C13H20O2/c1-15-12(14)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3

InChIKey

MZIVXJGBKLZCKF-UHFFFAOYSA-N

Compound name

methyl 2-(1-adamantyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 208.14633 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]+	209.153606	150.4
[M+Na]+	231.135548	152.2
[M-H]-	207.139054	145.7
[M+NH4]+	226.180153	176.0
[M+K]+	247.109488	149.8
[M+H-H2O]+	191.143590	144.5
[M+HCOO]-	253.144531	157.0
[M+CH3COO]-	267.160181	159.1
[M+Na-2H]-	229.120996	160.1
[M]+	208.14578142	151.4
[M]-	208.14687858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe