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 168.1
[M+Na]+ 328.07110 175.9
[M-H]- 304.07460 173.3
[M+NH4]+ 323.11570 182.3
[M+K]+ 344.04504 171.6
[M+H-H2O]+ 288.07914 160.3
[M+HCOO]- 350.08008 184.2
[M+CH3COO]- 364.09573 201.3
[M+Na-2H]- 326.05655 173.7
[M]+ 305.08133 173.4
[M]- 305.08243 173.4
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