CID 789414

6-hydroxymethyl-nicotinic acid methyl ester

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

573
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 132.4
[M+Na]+ 190.04746 140.8
[M-H]- 166.05096 133.7
[M+NH4]+ 185.09206 151.1
[M+K]+ 206.02140 139.6
[M+H-H2O]+ 150.05550 126.2
[M+HCOO]- 212.05644 154.4
[M+CH3COO]- 226.07209 174.8
[M+Na-2H]- 188.03291 138.8
[M]+ 167.05769 133.9
[M]- 167.05879 133.9
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