CID 85290597

210172-12-6

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

C#CCC1CCC(=O)C2C1C2

InChI

InChI=1S/C10H12O/c1-2-3-7-4-5-10(11)9-6-8(7)9/h1,7-9H,3-6H2

InChIKey

ZDXVGMHWRJLHPG-UHFFFAOYSA-N

Compound name

5-prop-2-ynylbicyclo[4.1.0]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 148.08882 Da
Monoisotopic Mass: 1.3
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]+	149.096096	128.3
[M+Na]+	171.078038	144.4
[M-H]-	147.081544	134.3
[M+NH4]+	166.122643	146.1
[M+K]+	187.051978	136.4
[M+H-H2O]+	131.086080	120.2
[M+HCOO]-	193.087021	145.4
[M+CH3COO]-	207.102671	188.9
[M+Na-2H]-	169.063486	135.1
[M]+	148.08827142	125.9
[M]-	148.08936858	125.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.