CID 3059336

76335-57-4

Structural Information

Molecular Formula
C21H23NO4
SMILES
C1CN(CCC1C(=O)C2=CC=C(C=C2)O)CC3COC4=CC=CC=C4O3
InChI
InChI=1S/C21H23NO4/c23-17-7-5-15(6-8-17)21(24)16-9-11-22(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18/h1-8,16,18,23H,9-14H2
InChIKey
COUYIUBRZAMUMT-UHFFFAOYSA-N
Compound name
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.16272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 184.2
[M+Na]+ 376.15194 187.4
[M-H]- 352.15544 191.7
[M+NH4]+ 371.19654 192.1
[M+K]+ 392.12588 185.1
[M+H-H2O]+ 336.15998 173.6
[M+HCOO]- 398.16092 195.1
[M+CH3COO]- 412.17657 192.2
[M+Na-2H]- 374.13739 186.4
[M]+ 353.16217 179.9
[M]- 353.16327 179.9
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

patents stripe