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]+ 207.022276 139.7
[M+Na]+ 229.004218 150.6
[M-H]- 205.007724 145.5
[M+NH4]+ 224.048823 157.3
[M+K]+ 244.978158 148.5
[M+H-H2O]+ 189.012260 132.7
[M+HCOO]- 251.013201 159.0
[M+CH3COO]- 265.028851 153.8
[M+Na-2H]- 226.989666 144.4
[M]+ 206.01445142 144.3
[M]- 206.01554858 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.