CID 5312028

893781-62-9

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1(C2CC3CC(C2)CC1C3)OCC(=O)O

InChI

InChI=1S/C13H20O3/c1-13(16-7-12(14)15)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3,(H,14,15)

InChIKey

CICRGRGDPKPBRS-UHFFFAOYSA-N

Compound name

2-[(2-methyl-2-adamantyl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 224.14125 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]+	225.14853	153.9
[M+Na]+	247.13047	156.0
[M-H]-	223.13397	148.0
[M+NH4]+	242.17507	178.3
[M+K]+	263.10441	153.5
[M+H-H2O]+	207.13851	148.6
[M+HCOO]-	269.13945	158.9
[M+CH3COO]-	283.15510	162.1
[M+Na-2H]-	245.11592	162.9
[M]+	224.14070	155.2
[M]-	224.14180	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe