CID 14164619

3,3-dimethylspiro[3.3]heptan-1-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC1(CC(=O)C12CCC2)C
InChI
InChI=1S/C9H14O/c1-8(2)6-7(10)9(8)4-3-5-9/h3-6H2,1-2H3
InChIKey
NTHHBYTYLOSBEB-UHFFFAOYSA-N
Compound name
3,3-dimethylspiro[3.3]heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 122.8
[M+Na]+ 161.09368 129.1
[M-H]- 137.09718 129.2
[M+NH4]+ 156.13828 135.4
[M+K]+ 177.06762 133.0
[M+H-H2O]+ 121.10172 112.5
[M+HCOO]- 183.10266 141.7
[M+CH3COO]- 197.11831 187.6
[M+Na-2H]- 159.07913 129.9
[M]+ 138.10391 138.4
[M]- 138.10501 138.4
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

No patent data available for this compound.