CID 14391671

Tsibulin 2

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCCCCCC1CC(=O)CC1=O

InChI

InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3

InChIKey

XVMHOOYMJFUEQW-UHFFFAOYSA-N

Compound name

4-hexylcyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 182.13068 Da
Monoisotopic Mass: 2.7
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]+	183.137956	141.9
[M+Na]+	205.119898	148.7
[M-H]-	181.123404	145.0
[M+NH4]+	200.164503	163.9
[M+K]+	221.093838	146.7
[M+H-H2O]+	165.127940	136.8
[M+HCOO]-	227.128881	164.4
[M+CH3COO]-	241.144531	182.8
[M+Na-2H]-	203.105346	143.6
[M]+	182.13013142	142.6
[M]-	182.13122858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe