CID 30515

P-tolylmethylcarbinol-nicotinic acid ester

Structural Information

Molecular Formula
C15H15NO2
SMILES
CC1=CC=C(C=C1)CCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C15H15NO2/c1-12-4-6-13(7-5-12)8-10-18-15(17)14-3-2-9-16-11-14/h2-7,9,11H,8,10H2,1H3
InChIKey
VBKBPKQFPBNSKY-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.11028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.11756 155.2
[M+Na]+ 264.09950 170.0
[M+NH4]+ 259.14410 163.4
[M+K]+ 280.07344 162.1
[M-H]- 240.10300 159.1
[M+Na-2H]- 262.08495 164.7
[M]+ 241.10973 158.5
[M]- 241.11083 158.5
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

No patent data available for this compound.