CID 85944

Trans-2-decalone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

C1CC[C@@H]2CC(=O)CC[C@H]2C1

InChI

InChI=1S/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2/t8-,9-/m1/s1

InChIKey

LGVJRKCQQHOWAU-RKDXNWHRSA-N

Compound name

(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 694
Patents: 152.12012 Da
Monoisotopic Mass: 2.5
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]+	153.127396	132.5
[M+Na]+	175.109338	136.9
[M-H]-	151.112844	135.7
[M+NH4]+	170.153943	154.4
[M+K]+	191.083278	134.9
[M+H-H2O]+	135.117380	126.9
[M+HCOO]-	197.118321	149.7
[M+CH3COO]-	211.133971	175.9
[M+Na-2H]-	173.094786	137.7
[M]+	152.11957142	125.3
[M]-	152.12066858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe