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
2
Annotation Hits

5
References

86
Patents

224.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 149.2
[M+Na]+ 247.094078 152.7
[M-H]- 223.097584 155.9
[M+NH4]+ 242.138683 163.9
[M+K]+ 263.068018 154.1
[M+H-H2O]+ 207.102120 141.9
[M+HCOO]- 269.103061 166.8
[M+CH3COO]- 283.118711 185.2
[M+Na-2H]- 245.079526 155.0
[M]+ 224.10431142 147.5
[M]- 224.10540858 147.5
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