CID 11480536

4-(prop-2-yn-1-yl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C9H10O2
SMILES
C#CCC1CCC(=O)CC1=O
InChI
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)6-9(7)11/h1,7H,3-6H2
InChIKey
XHFJDFMODUDAJX-UHFFFAOYSA-N
Compound name
4-prop-2-ynylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

150.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.075356 128.7
[M+Na]+ 173.057298 138.5
[M-H]- 149.060804 131.2
[M+NH4]+ 168.101903 148.0
[M+K]+ 189.031238 134.9
[M+H-H2O]+ 133.065340 118.2
[M+HCOO]- 195.066281 144.7
[M+CH3COO]- 209.081931 184.1
[M+Na-2H]- 171.042746 132.5
[M]+ 150.06753142 121.2
[M]- 150.06862858 121.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe