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]+ 157.03178 129.7
[M+Na]+ 179.01372 138.8
[M-H]- 155.01722 134.6
[M+NH4]+ 174.05832 152.0
[M+K]+ 194.98766 138.2
[M+H-H2O]+ 139.02176 124.9
[M+HCOO]- 201.02270 150.4
[M+CH3COO]- 215.03835 172.4
[M+Na-2H]- 176.99917 134.1
[M]+ 156.02395 134.7
[M]- 156.02505 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.