CID 118673336

6-methylspiro[3.3]heptan-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1CC2(C1)CC(=O)C2
InChI
InChI=1S/C8H12O/c1-6-2-8(3-6)4-7(9)5-8/h6H,2-5H2,1H3
InChIKey
XRGJHVVKABRTCQ-UHFFFAOYSA-N
Compound name
6-methylspiro[3.3]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

124.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 115.5
[M+Na]+ 147.078028 121.4
[M-H]- 123.081534 121.6
[M+NH4]+ 142.122633 126.8
[M+K]+ 163.051968 125.7
[M+H-H2O]+ 107.086070 103.9
[M+HCOO]- 169.087011 134.8
[M+CH3COO]- 183.102661 185.1
[M+Na-2H]- 145.063476 122.4
[M]+ 124.08826142 130.6
[M]- 124.08935858 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

patents stripe