CID 89406615

Schembl14694303

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

C=CCCC(=O)CC1CC2CCC1C2

InChI

InChI=1S/C13H20O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h2,10-12H,1,3-9H2

InChIKey

YBJPIMFFVACSFR-UHFFFAOYSA-N

Compound name

1-(2-bicyclo[2.2.1]heptanyl)hex-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 192.15141 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]+	193.15869	150.6
[M+Na]+	215.14063	155.9
[M-H]-	191.14413	152.5
[M+NH4]+	210.18523	175.1
[M+K]+	231.11457	152.8
[M+H-H2O]+	175.14867	146.0
[M+HCOO]-	237.14961	170.0
[M+CH3COO]-	251.16526	185.9
[M+Na-2H]-	213.12608	150.7
[M]+	192.15086	149.4
[M]-	192.15196	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe