CID 15279859

Methyl 5-(hydroxymethyl)nicotinate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

167.05824 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 132.4
[M+Na]+ 190.047458 140.8
[M-H]- 166.050964 133.7
[M+NH4]+ 185.092063 151.1
[M+K]+ 206.021398 139.6
[M+H-H2O]+ 150.055500 126.2
[M+HCOO]- 212.056441 154.4
[M+CH3COO]- 226.072091 174.8
[M+Na-2H]- 188.032906 138.8
[M]+ 167.05769142 133.9
[M]- 167.05878858 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

No literature data available for this compound.

Patent stripe

patents stripe