CID 7191

Benzyl nicotinate

Structural Information

Molecular Formula
C13H11NO2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Compound name
benzyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

12635
Patents

213.07898 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 145.6
[M+Na]+ 236.06820 152.7
[M-H]- 212.07170 150.8
[M+NH4]+ 231.11280 162.3
[M+K]+ 252.04214 149.8
[M+H-H2O]+ 196.07624 137.4
[M+HCOO]- 258.07718 168.7
[M+CH3COO]- 272.09283 185.1
[M+Na-2H]- 234.05365 153.2
[M]+ 213.07843 146.2
[M]- 213.07953 146.2
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