CID 6441035

2-heptylidenecyclopentanonne

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCCCCC/C=C/1\CCCC1=O

InChI

InChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3/b11-8+

InChIKey

PBNMXJOZTAVFCR-DHZHZOJOSA-N

Compound name

(2E)-2-heptylidenecyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 24
Patents: 180.15141 Da
Monoisotopic Mass: 3.8
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]+	181.15869	144.7
[M+Na]+	203.14063	150.3
[M-H]-	179.14413	147.3
[M+NH4]+	198.18523	166.6
[M+K]+	219.11457	147.6
[M+H-H2O]+	163.14867	139.3
[M+HCOO]-	225.14961	166.6
[M+CH3COO]-	239.16526	182.1
[M+Na-2H]-	201.12608	146.3
[M]+	180.15086	143.8
[M]-	180.15196	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe