CID 11298285

22635-58-1

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC(=O)C1C2CC3CC(C2)CC1C3

InChI

InChI=1S/C12H18O/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3

InChIKey

SAQHGEILSGZDQP-UHFFFAOYSA-N

Compound name

1-(2-adamantyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 178.13577 Da
Monoisotopic Mass: 3.0
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]+	179.14305	141.4
[M+Na]+	201.12499	143.4
[M-H]-	177.12849	137.0
[M+NH4]+	196.16959	166.5
[M+K]+	217.09893	140.8
[M+H-H2O]+	161.13303	136.3
[M+HCOO]-	223.13397	148.2
[M+CH3COO]-	237.14962	150.7
[M+Na-2H]-	199.11044	150.1
[M]+	178.13522	140.8
[M]-	178.13632	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe