CID 227085

Methyl isonicotinate

Structural Information

Molecular Formula
C7H7NO2
SMILES
COC(=O)C1=CC=NC=C1
InChI
InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
InChIKey
OLXYLDUSSBULGU-UHFFFAOYSA-N
Compound name
methyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

10326
Patents

137.04768 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 124.4
[M+Na]+ 160.036898 132.8
[M-H]- 136.040404 127.0
[M+NH4]+ 155.081503 144.8
[M+K]+ 176.010838 132.3
[M+H-H2O]+ 120.044940 118.2
[M+HCOO]- 182.045881 148.1
[M+CH3COO]- 196.061531 171.2
[M+Na-2H]- 158.022346 132.7
[M]+ 137.04713142 125.6
[M]- 137.04822858 125.6
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