CID 86861

19386-06-2

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCOC(=O)CC(=O)C12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h10-12H,2-9H2,1H3

InChIKey

FOISHGXCIBGQJU-UHFFFAOYSA-N

Compound name

ethyl 3-(1-adamantyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 99
Patents: 250.15689 Da
Monoisotopic Mass: 2.9
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]+	251.164166	161.5
[M+Na]+	273.146108	162.2
[M-H]-	249.149614	156.1
[M+NH4]+	268.190713	185.1
[M+K]+	289.120048	159.8
[M+H-H2O]+	233.154150	155.5
[M+HCOO]-	295.155091	166.5
[M+CH3COO]-	309.170741	202.1
[M+Na-2H]-	271.131556	169.2
[M]+	250.15634142	163.2
[M]-	250.15743858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe