CID 39102

Acetic acid, dibenzyl-, 2-pyridylmethyl ester, hydrochloride

Structural Information

Molecular Formula
C22H21NO2
SMILES
C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C22H21NO2/c24-22(25-17-21-13-7-8-14-23-21)20(15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-14,20H,15-17H2
InChIKey
NOZWZYDWLVZFDL-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-benzyl-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.15723 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.164506 181.1
[M+Na]+ 354.146448 184.9
[M-H]- 330.149954 188.0
[M+NH4]+ 349.191053 191.9
[M+K]+ 370.120388 179.7
[M+H-H2O]+ 314.154490 170.2
[M+HCOO]- 376.155431 201.1
[M+CH3COO]- 390.171081 208.7
[M+Na-2H]- 352.131896 184.9
[M]+ 331.15668142 181.1
[M]- 331.15777858 181.1
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

No patent data available for this compound.