CID 21671344

1627953-25-6

Structural Information

Molecular Formula
C7H10O2
SMILES
C[C@@]12CCO[C@@H]1C(=O)C2
InChI
InChI=1S/C7H10O2/c1-7-2-3-9-6(7)5(8)4-7/h6H,2-4H2,1H3/t6-,7+/m1/s1
InChIKey
HIJMRQAPYAAINK-RQJHMYQMSA-N
Compound name
(1S,5S)-5-methyl-2-oxabicyclo[3.2.0]heptan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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 117.1
[M+Na]+ 149.057298 124.6
[M-H]- 125.060804 122.7
[M+NH4]+ 144.101903 136.5
[M+K]+ 165.031238 127.7
[M+H-H2O]+ 109.065340 109.9
[M+HCOO]- 171.066281 138.0
[M+CH3COO]- 185.081931 173.3
[M+Na-2H]- 147.042746 125.3
[M]+ 126.06753142 126.1
[M]- 126.06862858 126.1
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