CID 109302

Einecs 269-751-1

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CCC(=O)C1CC2C=CCC(C2CC1C)(C)C

InChI

InChI=1S/C16H26O/c1-5-15(17)13-10-12-7-6-8-16(3,4)14(12)9-11(13)2/h6-7,11-14H,5,8-10H2,1-4H3

InChIKey

CJZNQYNYXSLJAM-UHFFFAOYSA-N

Compound name

1-(3,5,5-trimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 234.19836 Da
Monoisotopic Mass: 4.2
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]+	235.205636	156.5
[M+Na]+	257.187578	162.0
[M-H]-	233.191084	160.1
[M+NH4]+	252.232183	177.9
[M+K]+	273.161518	159.1
[M+H-H2O]+	217.195620	151.2
[M+HCOO]-	279.196561	172.1
[M+CH3COO]-	293.212211	196.3
[M+Na-2H]-	255.173026	158.1
[M]+	234.19781142	153.4
[M]-	234.19890858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.