CID 574172

Spiro[5.5]undecan-3-one

Structural Information

Molecular Formula
C11H18O
SMILES
C1CCC2(CC1)CCC(=O)CC2
InChI
InChI=1S/C11H18O/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h1-9H2
InChIKey
QIPAUQVWJAXYOQ-UHFFFAOYSA-N
Compound name
spiro[5.5]undecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

166.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.14305 138.8
[M+Na]+ 189.12499 142.3
[M-H]- 165.12849 143.1
[M+NH4]+ 184.16959 161.0
[M+K]+ 205.09893 140.4
[M+H-H2O]+ 149.13303 132.8
[M+HCOO]- 211.13397 155.8
[M+CH3COO]- 225.14962 176.2
[M+Na-2H]- 187.11044 143.8
[M]+ 166.13522 129.8
[M]- 166.13632 129.8
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