CID 6484207

(adamantan-1-yloxy)-acetic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

C1C2CC3CC1CC(C2)(C3)OCC(=O)O

InChI

InChI=1S/C12H18O3/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)

InChIKey

RYNSYNZPEBDAAA-UHFFFAOYSA-N

Compound name

2-(1-adamantyloxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 51
Patents: 210.1256 Da
Monoisotopic Mass: 2.3
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]+	211.13288	146.9
[M+Na]+	233.11482	155.0
[M+NH4]+	228.15942	158.9
[M+K]+	249.08876	146.9
[M-H]-	209.11832	143.8
[M+Na-2H]-	231.10027	143.3
[M]+	210.12505	147.1
[M]-	210.12615	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe