CID 503299

5-(1-adamantyl)-3,4-trimethyleneisoxazole

Structural Information

Molecular Formula

C₁₆H₂₁NO

SMILES

C1CC2=C(ON=C2C1)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C16H21NO/c1-2-13-14(3-1)17-18-15(13)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,1-9H2

InChIKey

MDZMQCIKELVMMQ-UHFFFAOYSA-N

Compound name

3-(1-adamantyl)-5,6-dihydro-4H-cyclopenta[c][1,2]oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.16231 Da
Monoisotopic Mass: 3.9
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]+	244.169586	146.6
[M+Na]+	266.151528	149.7
[M-H]-	242.155034	145.6
[M+NH4]+	261.196133	172.3
[M+K]+	282.125468	145.7
[M+H-H2O]+	226.159570	139.1
[M+HCOO]-	288.160511	152.4
[M+CH3COO]-	302.176161	155.8
[M+Na-2H]-	264.136976	153.0
[M]+	243.16176142	146.4
[M]-	243.16285858	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.