CID 54974551

5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C14H11NO3
SMILES
C1COC2=C1C=C(C=C2)C3=CC(=CN=C3)C(=O)O
InChI
InChI=1S/C14H11NO3/c16-14(17)12-6-11(7-15-8-12)9-1-2-13-10(5-9)3-4-18-13/h1-2,5-8H,3-4H2,(H,16,17)
InChIKey
MWENGLGTBLDDKQ-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.081176 151.0
[M+Na]+ 264.063118 159.3
[M-H]- 240.066624 157.0
[M+NH4]+ 259.107723 167.7
[M+K]+ 280.037058 156.6
[M+H-H2O]+ 224.071160 143.9
[M+HCOO]- 286.072101 170.6
[M+CH3COO]- 300.087751 163.6
[M+Na-2H]- 262.048566 156.1
[M]+ 241.07335142 151.3
[M]- 241.07444858 151.3
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

No patent data available for this compound.