CID 107383

Trans-1-(2-methylcyclohexyl)ethan-1-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

C[C@@H]1CCCC[C@H]1C(=O)C

InChI

InChI=1S/C9H16O/c1-7-5-3-4-6-9(7)8(2)10/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1

InChIKey

VZELQXKHIHNPLU-VXNVDRBHSA-N

Compound name

1-[(1R,2R)-2-methylcyclohexyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 140.12012 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]+	141.127396	130.9
[M+Na]+	163.109338	136.1
[M-H]-	139.112844	133.9
[M+NH4]+	158.153943	152.5
[M+K]+	179.083278	135.4
[M+H-H2O]+	123.117380	125.8
[M+HCOO]-	185.118321	150.5
[M+CH3COO]-	199.133971	175.6
[M+Na-2H]-	161.094786	134.3
[M]+	140.11957142	127.0
[M]-	140.12066858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe