CID 165979593

3-methylspiro[3.3]heptan-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1CC(=O)C12CCC2
InChI
InChI=1S/C8H12O/c1-6-5-7(9)8(6)3-2-4-8/h6H,2-5H2,1H3
InChIKey
HCQJXVLSELFNAL-UHFFFAOYSA-N
Compound name
1-methylspiro[3.3]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

124.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 115.5
[M+Na]+ 147.07803 121.4
[M-H]- 123.08153 121.6
[M+NH4]+ 142.12263 126.8
[M+K]+ 163.05197 125.7
[M+H-H2O]+ 107.08607 103.9
[M+HCOO]- 169.08701 134.8
[M+CH3COO]- 183.10266 185.1
[M+Na-2H]- 145.06348 122.4
[M]+ 124.08826 130.6
[M]- 124.08936 130.6
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.