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

8
Patents

367.17834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 188.8
[M+Na]+ 390.16756 192.4
[M-H]- 366.17106 196.0
[M+NH4]+ 385.21216 198.8
[M+K]+ 406.14150 189.0
[M+H-H2O]+ 350.17560 178.2
[M+HCOO]- 412.17654 205.2
[M+CH3COO]- 426.19219 216.1
[M+Na-2H]- 388.15301 187.7
[M]+ 367.17779 188.1
[M]- 367.17889 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