CID 3046216

61832-65-3

Structural Information

Molecular Formula
C22H25NO4
SMILES
CC(=O)OC1=C(C=C(C=C1)C2CCCN(C2)CC3=CC=CC=C3)OC(=O)C
InChI
InChI=1S/C22H25NO4/c1-16(24)26-21-11-10-19(13-22(21)27-17(2)25)20-9-6-12-23(15-20)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3
InChIKey
CBNJGCLULUYNSR-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-(1-benzylpiperidin-3-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

367.17834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.185616 188.8
[M+Na]+ 390.167558 192.4
[M-H]- 366.171064 196.0
[M+NH4]+ 385.212163 198.8
[M+K]+ 406.141498 189.0
[M+H-H2O]+ 350.175600 178.2
[M+HCOO]- 412.176541 205.2
[M+CH3COO]- 426.192191 216.1
[M+Na-2H]- 388.153006 187.7
[M]+ 367.17779142 188.1
[M]- 367.17888858 188.1
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