CID 324243

4'-formylbenzo-15-crown 5-ether

Structural Information

Molecular Formula
C15H20O6
SMILES
C1COCCOC2=C(C=C(C=C2)C=O)OCCOCCO1
InChI
InChI=1S/C15H20O6/c16-12-13-1-2-14-15(11-13)21-10-8-19-6-4-17-3-5-18-7-9-20-14/h1-2,11-12H,3-10H2
InChIKey
MBJIKIAWNPEHOR-UHFFFAOYSA-N
Compound name
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

267
Patents

296.12598 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 164.5
[M+Na]+ 319.11520 168.6
[M-H]- 295.11870 169.8
[M+NH4]+ 314.15980 170.4
[M+K]+ 335.08914 173.7
[M+H-H2O]+ 279.12324 162.0
[M+HCOO]- 341.12418 176.6
[M+CH3COO]- 355.13983 174.1
[M+Na-2H]- 317.10065 171.6
[M]+ 296.12543 161.9
[M]- 296.12653 161.9
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