CID 3437

Furegrelate

Structural Information

Molecular Formula

C₁₅H₁₁NO₃

SMILES

C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O

InChI

InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)

InChIKey

VHWFITPGPFLBGT-UHFFFAOYSA-N

Compound name

5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 111
References: 259
Patents: 253.0739 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.081176	153.8
[M+Na]+	276.063118	163.7
[M-H]-	252.066624	160.4
[M+NH4]+	271.107723	170.3
[M+K]+	292.037058	160.4
[M+H-H2O]+	236.071160	146.5
[M+HCOO]-	298.072101	176.0
[M+CH3COO]-	312.087751	167.1
[M+Na-2H]-	274.048566	160.3
[M]+	253.07335142	157.3
[M]-	253.07444858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe