CID 323824

Spiro[5.5]undec-1-en-3-one

Structural Information

Molecular Formula
C11H16O
SMILES
C1CCC2(CC1)CCC(=O)C=C2
InChI
InChI=1S/C11H16O/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h4,8H,1-3,5-7,9H2
InChIKey
VIESIESOPRMRGG-UHFFFAOYSA-N
Compound name
spiro[5.5]undec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

164.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.12740 136.8
[M+Na]+ 187.10934 141.4
[M-H]- 163.11284 141.5
[M+NH4]+ 182.15394 159.2
[M+K]+ 203.08328 139.3
[M+H-H2O]+ 147.11738 130.8
[M+HCOO]- 209.11832 155.3
[M+CH3COO]- 223.13397 175.8
[M+Na-2H]- 185.09479 142.9
[M]+ 164.11957 129.3
[M]- 164.12067 129.3
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