CID 801489

5-(phenylsulfanyl)-2-furaldehyde

Structural Information

Molecular Formula
C11H8O2S
SMILES
C1=CC=C(C=C1)SC2=CC=C(O2)C=O
InChI
InChI=1S/C11H8O2S/c12-8-9-6-7-11(13-9)14-10-4-2-1-3-5-10/h1-8H
InChIKey
KQQAWPFBGKQMAF-UHFFFAOYSA-N
Compound name
5-phenylsulfanylfuran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

204.0245 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.031776 140.9
[M+Na]+ 227.013718 150.9
[M-H]- 203.017224 149.3
[M+NH4]+ 222.058323 161.3
[M+K]+ 242.987658 148.6
[M+H-H2O]+ 187.021760 135.4
[M+HCOO]- 249.022701 162.1
[M+CH3COO]- 263.038351 181.0
[M+Na-2H]- 224.999166 145.0
[M]+ 204.02395142 145.3
[M]- 204.02504858 145.3
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

patents stripe