CID 1112170

5-(2-pyrimidinylthio)-2-furaldehyde

Structural Information

Molecular Formula
C9H6N2O2S
SMILES
C1=CN=C(N=C1)SC2=CC=C(O2)C=O
InChI
InChI=1S/C9H6N2O2S/c12-6-7-2-3-8(13-7)14-9-10-4-1-5-11-9/h1-6H
InChIKey
BVGQOPQJOBCDBN-UHFFFAOYSA-N
Compound name
5-pyrimidin-2-ylsulfanylfuran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

206.015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02228 139.7
[M+Na]+ 229.00422 150.6
[M-H]- 205.00772 145.5
[M+NH4]+ 224.04882 157.3
[M+K]+ 244.97816 148.5
[M+H-H2O]+ 189.01226 132.7
[M+HCOO]- 251.01320 159.0
[M+CH3COO]- 265.02885 153.8
[M+Na-2H]- 226.98967 144.4
[M]+ 206.01445 144.3
[M]- 206.01555 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.