CID 70767

1-propanone, 1-cyclohexyl-2-methyl-

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(C)C(=O)C1CCCCC1

InChI

InChI=1S/C10H18O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChIKey

XRLQPWQYUOVNTR-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 154.13577 Da
Monoisotopic Mass: 3.1
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	136.5
[M+Na]+	177.12499	140.2
[M-H]-	153.12849	139.0
[M+NH4]+	172.16959	157.2
[M+K]+	193.09893	139.6
[M+H-H2O]+	137.13303	131.1
[M+HCOO]-	199.13397	154.8
[M+CH3COO]-	213.14962	178.4
[M+Na-2H]-	175.11044	138.7
[M]+	154.13522	131.9
[M]-	154.13632	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.