CID 114453

13074-63-0

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CCCCCC1C(CCC1=O)C

InChI

InChI=1S/C11H20O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-10H,3-8H2,1-2H3

InChIKey

ZISGOYMWXFOWAM-UHFFFAOYSA-N

Compound name

3-methyl-2-pentylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1171
Patents: 168.15141 Da
Monoisotopic Mass: 3.4
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]+	169.15869	140.3
[M+Na]+	191.14063	146.9
[M-H]-	167.14413	143.4
[M+NH4]+	186.18523	163.0
[M+K]+	207.11457	145.0
[M+H-H2O]+	151.14867	135.3
[M+HCOO]-	213.14961	162.3
[M+CH3COO]-	227.16526	181.7
[M+Na-2H]-	189.12608	141.9
[M]+	168.15086	140.2
[M]-	168.15196	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe