CID 14667310

217969-86-3

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCCC1(CCCCC1=O)C

InChI

InChI=1S/C10H18O/c1-3-7-10(2)8-5-4-6-9(10)11/h3-8H2,1-2H3

InChIKey

XPDCYLHNNYXXFF-UHFFFAOYSA-N

Compound name

2-methyl-2-propylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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]+	155.14305	134.5
[M+Na]+	177.12499	140.5
[M-H]-	153.12849	137.6
[M+NH4]+	172.16959	157.7
[M+K]+	193.09893	139.3
[M+H-H2O]+	137.13303	130.0
[M+HCOO]-	199.13397	154.8
[M+CH3COO]-	213.14962	177.3
[M+Na-2H]-	175.11044	139.7
[M]+	154.13522	131.9
[M]-	154.13632	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe