CID 3068167

4-(6-(4-chlorophenyl)hexyloxy)benzyl nicotinate

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCCCCCCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H26ClNO3/c26-23-12-8-20(9-13-23)6-3-1-2-4-17-29-24-14-10-21(11-15-24)19-30-25(28)22-7-5-16-27-18-22/h5,7-16,18H,1-4,6,17,19H2
InChIKey
OQDGAFSTKXLAAG-UHFFFAOYSA-N
Compound name
[4-[6-(4-chlorophenyl)hexoxy]phenyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

423.16013 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 203.6
[M+Na]+ 446.14935 208.9
[M-H]- 422.15285 210.4
[M+NH4]+ 441.19395 212.2
[M+K]+ 462.12329 201.8
[M+H-H2O]+ 406.15739 192.3
[M+HCOO]- 468.15833 219.1
[M+CH3COO]- 482.17398 224.3
[M+Na-2H]- 444.13480 205.0
[M]+ 423.15958 209.9
[M]- 423.16068 209.9
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