CID 735961

Nicotinic acid p-tolyl ester

Structural Information

Molecular Formula
C13H11NO2
SMILES
CC1=CC=C(C=C1)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C13H11NO2/c1-10-4-6-12(7-5-10)16-13(15)11-3-2-8-14-9-11/h2-9H,1H3
InChIKey
YBUBSLHHVFYHMV-UHFFFAOYSA-N
Compound name
(4-methylphenyl) pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

21
Patents

213.07898 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 145.3
[M+Na]+ 236.06820 153.3
[M-H]- 212.07170 150.9
[M+NH4]+ 231.11280 162.3
[M+K]+ 252.04214 150.5
[M+H-H2O]+ 196.07624 137.3
[M+HCOO]- 258.07718 168.4
[M+CH3COO]- 272.09283 186.2
[M+Na-2H]- 234.05365 152.1
[M]+ 213.07843 146.3
[M]- 213.07953 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe