CID 124998

4-(4'-chlorobenzyloxy)benzyl nicotinate

Structural Information

Molecular Formula
C20H16ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H16ClNO3/c21-18-7-3-15(4-8-18)13-24-19-9-5-16(6-10-19)14-25-20(23)17-2-1-11-22-12-17/h1-12H,13-14H2
InChIKey
VAOFYKUGDPBCRA-UHFFFAOYSA-N
Compound name
[4-[(4-chlorophenyl)methoxy]phenyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

75
Patents

353.08188 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08916 182.0
[M+Na]+ 376.07110 199.3
[M+NH4]+ 371.11570 190.1
[M+K]+ 392.04504 189.6
[M-H]- 352.07460 188.2
[M+Na-2H]- 374.05655 193.5
[M]+ 353.08133 186.7
[M]- 353.08243 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe