CID 48267

Diphenylacetic acid 3-(4-pyridyl)propyl ester hydrochloride

Structural Information

Molecular Formula
C22H21NO2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCCCC3=CC=NC=C3
InChI
InChI=1S/C22H21NO2/c24-22(25-17-7-8-18-13-15-23-16-14-18)21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-16,21H,7-8,17H2
InChIKey
GOOKGIJUYMVZHI-UHFFFAOYSA-N
Compound name
3-pyridin-4-ylpropyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.15723 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16451 181.1
[M+Na]+ 354.14645 184.9
[M-H]- 330.14995 188.0
[M+NH4]+ 349.19105 191.9
[M+K]+ 370.12039 179.7
[M+H-H2O]+ 314.15449 170.2
[M+HCOO]- 376.15543 201.1
[M+CH3COO]- 390.17108 208.7
[M+Na-2H]- 352.13190 184.9
[M]+ 331.15668 181.1
[M]- 331.15778 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.