CID 54211781

7-methyl-6-oxaspiro[3.4]octan-5-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1CC2(CCC2)C(=O)O1
InChI
InChI=1S/C8H12O2/c1-6-5-8(3-2-4-8)7(9)10-6/h6H,2-5H2,1H3
InChIKey
PWLDEEBBZKHUPH-UHFFFAOYSA-N
Compound name
7-methyl-6-oxaspiro[3.4]octan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

140.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 120.4
[M+Na]+ 163.072938 127.1
[M-H]- 139.076444 127.1
[M+NH4]+ 158.117543 138.5
[M+K]+ 179.046878 130.1
[M+H-H2O]+ 123.080980 112.6
[M+HCOO]- 185.081921 141.2
[M+CH3COO]- 199.097571 175.1
[M+Na-2H]- 161.058386 127.1
[M]+ 140.08317142 127.9
[M]- 140.08426858 127.9
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