CID 3068165

83123-62-0

Structural Information

Molecular Formula
C22H20ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCCCC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClNO3/c23-20-9-5-18(6-10-20)16-27-21-11-7-17(8-12-21)3-2-14-26-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKey
CZWXDBPALROUKC-UHFFFAOYSA-N
Compound name
3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

381.11316 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12044 190.1
[M+Na]+ 404.10238 196.8
[M-H]- 380.10588 197.6
[M+NH4]+ 399.14698 200.5
[M+K]+ 420.07632 190.3
[M+H-H2O]+ 364.11042 179.5
[M+HCOO]- 426.11136 206.7
[M+CH3COO]- 440.12701 215.7
[M+Na-2H]- 402.08783 193.2
[M]+ 381.11261 195.4
[M]- 381.11371 195.4
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