CID 209136

3,3-oxetanedimethanol, dibenzoate

Structural Information

Molecular Formula
C19H18O5
SMILES
C1C(CO1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18O5/c20-17(15-7-3-1-4-8-15)23-13-19(11-22-12-19)14-24-18(21)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
AFCXVIMWALUMQB-UHFFFAOYSA-N
Compound name
[3-(benzoyloxymethyl)oxetan-3-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 172.3
[M+Na]+ 349.10464 175.7
[M-H]- 325.10814 181.6
[M+NH4]+ 344.14924 179.4
[M+K]+ 365.07858 178.2
[M+H-H2O]+ 309.11268 158.7
[M+HCOO]- 371.11362 191.6
[M+CH3COO]- 385.12927 206.6
[M+Na-2H]- 347.09009 176.8
[M]+ 326.11487 183.8
[M]- 326.11597 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.