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

7
Patents

180.15141 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 139.6
[M+Na]+ 203.14063 141.0
[M-H]- 179.14413 144.6
[M+NH4]+ 198.18523 159.6
[M+K]+ 219.11457 142.1
[M+H-H2O]+ 163.14867 134.4
[M+HCOO]- 225.14961 155.7
[M+CH3COO]- 239.16526 181.2
[M+Na-2H]- 201.12608 143.7
[M]+ 180.15086 128.2
[M]- 180.15196 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