CID 789414

Methyl 6-(hydroxymethyl)nicotinate

Structural Information

Molecular Formula
C8H9NO3
SMILES
COC(=O)C1=CN=C(C=C1)CO
InChI
InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-4,10H,5H2,1H3
InChIKey
QVLONHSXRWCCAE-UHFFFAOYSA-N
Compound name
methyl 6-(hydroxymethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

553
Patents

167.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 133.4
[M+Na]+ 190.04746 145.5
[M+NH4]+ 185.09206 140.5
[M+K]+ 206.02140 140.6
[M-H]- 166.05096 133.5
[M+Na-2H]- 188.03291 139.3
[M]+ 167.05769 134.9
[M]- 167.05879 134.9
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