CID 15225386

Methyl 3-(furfurylthio)propionate

Structural Information

Molecular Formula
C9H12O3S
SMILES
COC(=O)CCSCC1=CC=CO1
InChI
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3
InChIKey
MXXNUXUTQGTBGJ-UHFFFAOYSA-N
Compound name
methyl 3-(furan-2-ylmethylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

45
Patents

200.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 143.3
[M+Na]+ 223.03994 151.1
[M-H]- 199.04344 147.9
[M+NH4]+ 218.08454 163.7
[M+K]+ 239.01388 150.9
[M+H-H2O]+ 183.04798 138.0
[M+HCOO]- 245.04892 162.5
[M+CH3COO]- 259.06457 180.5
[M+Na-2H]- 221.02539 145.6
[M]+ 200.05017 149.7
[M]- 200.05127 149.7
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

patents stripe