CID 3068164

4-(4-(4-chlorophenyl)butoxy)benzyl nicotinate

Structural Information

Molecular Formula
C23H22ClNO3
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCCCCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H22ClNO3/c24-21-10-6-18(7-11-21)4-1-2-15-27-22-12-8-19(9-13-22)17-28-23(26)20-5-3-14-25-16-20/h3,5-14,16H,1-2,4,15,17H2
InChIKey
REBJCOMBOIHEGC-UHFFFAOYSA-N
Compound name
[4-[4-(4-chlorophenyl)butoxy]phenyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

395.1288 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13608 194.7
[M+Na]+ 418.11802 200.8
[M-H]- 394.12152 201.9
[M+NH4]+ 413.16262 204.5
[M+K]+ 434.09196 194.2
[M+H-H2O]+ 378.12606 183.8
[M+HCOO]- 440.12700 210.9
[M+CH3COO]- 454.14265 218.6
[M+Na-2H]- 416.10347 197.1
[M]+ 395.12825 200.3
[M]- 395.12935 200.3
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