CID 89547

6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

Structural Information

Molecular Formula
C7H10O2
SMILES
CC12CCCC(=O)C1O2
InChI
InChI=1S/C7H10O2/c1-7-4-2-3-5(8)6(7)9-7/h6H,2-4H2,1H3
InChIKey
QDIYYQQYVPMKJZ-UHFFFAOYSA-N
Compound name
6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

14
Patents

126.06808 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 125.8
[M+Na]+ 149.057298 136.0
[M-H]- 125.060804 132.3
[M+NH4]+ 144.101903 145.0
[M+K]+ 165.031238 136.4
[M+H-H2O]+ 109.065340 121.2
[M+HCOO]- 171.066281 145.8
[M+CH3COO]- 185.081931 174.0
[M+Na-2H]- 147.042746 135.3
[M]+ 126.06753142 128.2
[M]- 126.06862858 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

literature stripe

Patent stripe

patents stripe