CID 20623969

5-thiomethylfurfural

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1=C(OC(=C1)C=O)CS
InChI
InChI=1S/C6H6O2S/c7-3-5-1-2-6(4-9)8-5/h1-3,9H,4H2
InChIKey
QXSRMDMMHAFGAW-UHFFFAOYSA-N
Compound name
5-(sulfanylmethyl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

142.00885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.016126 124.4
[M+Na]+ 164.998068 134.8
[M-H]- 141.001574 129.8
[M+NH4]+ 160.042673 147.5
[M+K]+ 180.972008 134.4
[M+H-H2O]+ 125.006110 120.1
[M+HCOO]- 187.007051 145.4
[M+CH3COO]- 201.022701 170.4
[M+Na-2H]- 162.983516 128.7
[M]+ 142.00830142 129.4
[M]- 142.00939858 129.4
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