CID 8710

2-heptylcyclopentanone

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCCCCC1CCCC1=O

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3

InChIKey

PJXHBTZLHITWFX-UHFFFAOYSA-N

Compound name

2-heptylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 5416
Patents: 182.16707 Da
Monoisotopic Mass: 4.0
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]+	183.174346	145.9
[M+Na]+	205.156288	151.1
[M-H]-	181.159794	148.4
[M+NH4]+	200.200893	167.7
[M+K]+	221.130228	149.0
[M+H-H2O]+	165.164330	140.3
[M+HCOO]-	227.165271	167.6
[M+CH3COO]-	241.180921	183.6
[M+Na-2H]-	203.141736	147.5
[M]+	182.16652142	145.8
[M]-	182.16761858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe