CID 3068166

83123-66-4

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCCC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H26ClNO3/c26-23-12-8-21(9-13-23)19-30-24-14-10-20(11-15-24)6-3-1-2-4-17-29-25(28)22-7-5-16-27-18-22/h5,7-16,18H,1-4,6,17,19H2
InChIKey
TUPVCDRBWRUKLT-UHFFFAOYSA-N
Compound name
6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

423.16013 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 204.8
[M+Na]+ 446.14935 221.1
[M+NH4]+ 441.19395 212.1
[M+K]+ 462.12329 210.1
[M-H]- 422.15285 210.8
[M+Na-2H]- 444.13480 214.9
[M]+ 423.15958 209.3
[M]- 423.16068 209.3
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