CID 16949

2386-87-0

Structural Information

Molecular Formula
C14H20O4
SMILES
C1CC2C(O2)CC1COC(=O)C3CCC4C(C3)O4
InChI
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2
InChIKey
YXALYBMHAYZKAP-UHFFFAOYSA-N
Compound name
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

24514
Patents

252.13615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 165.3
[M+Na]+ 275.12537 171.0
[M-H]- 251.12887 173.6
[M+NH4]+ 270.16997 170.7
[M+K]+ 291.09931 171.6
[M+H-H2O]+ 235.13341 158.5
[M+HCOO]- 297.13435 176.1
[M+CH3COO]- 311.15000 173.7
[M+Na-2H]- 273.11082 168.0
[M]+ 252.13560 168.8
[M]- 252.13670 168.8
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