CID 95836

3540-36-1

Structural Information

Molecular Formula
C12H16O4
SMILES
C1CC(OC=C1)COC(=O)C2CCC=CO2
InChI
InChI=1S/C12H16O4/c13-12(11-6-2-4-8-15-11)16-9-10-5-1-3-7-14-10/h3-4,7-8,10-11H,1-2,5-6,9H2
InChIKey
OPRHFGGPAJOHSF-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-pyran-2-ylmethyl 3,4-dihydro-2H-pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

75
Patents

224.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 149.7
[M+Na]+ 247.09408 161.0
[M+NH4]+ 242.13868 157.6
[M+K]+ 263.06802 155.9
[M-H]- 223.09758 155.3
[M+Na-2H]- 245.07953 155.1
[M]+ 224.10431 152.8
[M]- 224.10541 152.8
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