CID 39102

2-pyridylmethyl dibenzylacetate 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]+ 332.16451 181.5
[M+Na]+ 354.14645 197.0
[M+NH4]+ 349.19105 189.5
[M+K]+ 370.12039 187.6
[M-H]- 330.14995 187.7
[M+Na-2H]- 352.13190 193.1
[M]+ 331.15668 185.6
[M]- 331.15778 185.6
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.