CID 215693

2-(p-chlorophenoxy)isobutyl nicotinate

Structural Information

Molecular Formula
C16H16ClNO3
SMILES
CC(C)(COC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H16ClNO3/c1-16(2,21-14-7-5-13(17)6-8-14)11-20-15(19)12-4-3-9-18-10-12/h3-10H,11H2,1-2H3
InChIKey
OVXWQHGCVNBEEC-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenoxy)-2-methylpropyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

305.08188 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08916 168.7
[M+Na]+ 328.07110 183.2
[M+NH4]+ 323.11570 176.2
[M+K]+ 344.04504 176.1
[M-H]- 304.07460 171.5
[M+Na-2H]- 326.05655 177.5
[M]+ 305.08133 172.0
[M]- 305.08243 172.0
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