CID 3068163

4-(3-(4-chlorophenyl)propoxy)benzyl nicotinate

Structural Information

Molecular Formula
C22H20ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCCCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClNO3/c23-20-9-5-17(6-10-20)3-2-14-26-21-11-7-18(8-12-21)16-27-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKey
MOIYZHBMXFFZNB-UHFFFAOYSA-N
Compound name
[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.11316 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12044 191.1
[M+Na]+ 404.10238 208.0
[M+NH4]+ 399.14698 198.9
[M+K]+ 420.07632 197.8
[M-H]- 380.10588 197.2
[M+Na-2H]- 402.08783 202.1
[M]+ 381.11261 195.8
[M]- 381.11371 195.8
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