CID 14836308

Spiro[5.6]dodecan-3-one

Structural Information

Molecular Formula
C12H20O
SMILES
C1CCCC2(CC1)CCC(=O)CC2
InChI
InChI=1S/C12H20O/c13-11-5-9-12(10-6-11)7-3-1-2-4-8-12/h1-10H2
InChIKey
KVQVBEZGTFSTFS-UHFFFAOYSA-N
Compound name
spiro[5.6]dodecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

180.15141 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 139.6
[M+Na]+ 203.140628 141.0
[M-H]- 179.144134 144.6
[M+NH4]+ 198.185233 159.6
[M+K]+ 219.114568 142.1
[M+H-H2O]+ 163.148670 134.4
[M+HCOO]- 225.149611 155.7
[M+CH3COO]- 239.165261 181.2
[M+Na-2H]- 201.126076 143.7
[M]+ 180.15086142 128.2
[M]- 180.15195858 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe