CID 17605191

2-{[(furan-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3S
SMILES
C1=CC(=C(N=C1)SCC2=CC=CO2)C(=O)O
InChI
InChI=1S/C11H9NO3S/c13-11(14)9-4-1-5-12-10(9)16-7-8-3-2-6-15-8/h1-6H,7H2,(H,13,14)
InChIKey
SUMDJAAOCSPCHV-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.03032 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.037596 148.9
[M+Na]+ 258.019538 157.8
[M-H]- 234.023044 154.5
[M+NH4]+ 253.064143 165.7
[M+K]+ 273.993478 155.4
[M+H-H2O]+ 218.027580 142.5
[M+HCOO]- 280.028521 166.5
[M+CH3COO]- 294.044171 184.0
[M+Na-2H]- 256.004986 151.4
[M]+ 235.02977142 152.7
[M]- 235.03086858 152.7
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

No patent data available for this compound.