CID 66545096

Methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate

Structural Information

Molecular Formula
C14H13NO3
SMILES
COC(=O)C1=CC=C(C=C1)C2=NC=C(C=C2)CO
InChI
InChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3
InChIKey
LDDGTWKKGGTSIS-UHFFFAOYSA-N
Compound name
methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

243.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 153.4
[M+Na]+ 266.07876 161.3
[M-H]- 242.08226 157.7
[M+NH4]+ 261.12336 168.7
[M+K]+ 282.05270 158.0
[M+H-H2O]+ 226.08680 145.4
[M+HCOO]- 288.08774 174.8
[M+CH3COO]- 302.10339 189.9
[M+Na-2H]- 264.06421 158.4
[M]+ 243.08899 154.7
[M]- 243.09009 154.7
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