CID 111781

3-(2-furanylthio)propanal

Structural Information

Molecular Formula
C7H8O2S
SMILES
C1=COC(=C1)SCCC=O
InChI
InChI=1S/C7H8O2S/c8-4-2-6-10-7-3-1-5-9-7/h1,3-5H,2,6H2
InChIKey
VVOWYIAEEPWSHY-UHFFFAOYSA-N
Compound name
3-(furan-2-ylsulfanyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.0245 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 129.7
[M+Na]+ 179.013718 138.8
[M-H]- 155.017224 134.6
[M+NH4]+ 174.058323 152.0
[M+K]+ 194.987658 138.2
[M+H-H2O]+ 139.021760 124.9
[M+HCOO]- 201.022701 150.4
[M+CH3COO]- 215.038351 172.4
[M+Na-2H]- 176.999166 134.1
[M]+ 156.02395142 134.7
[M]- 156.02504858 134.7
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.