CID 44146256

Methyl alpha-mercaptofuran-2-butyrate

Structural Information

Molecular Formula
C9H12O3S
SMILES
COC(=O)C(CCC1=CC=CO1)S
InChI
InChI=1S/C9H12O3S/c1-11-9(10)8(13)5-4-7-3-2-6-12-7/h2-3,6,8,13H,4-5H2,1H3
InChIKey
RDYFRAQZXXSAPX-UHFFFAOYSA-N
Compound name
methyl 4-(furan-2-yl)-2-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05072 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 144.0
[M+Na]+ 223.039938 151.4
[M-H]- 199.043444 148.6
[M+NH4]+ 218.084543 164.2
[M+K]+ 239.013878 151.6
[M+H-H2O]+ 183.047980 138.7
[M+HCOO]- 245.048921 162.1
[M+CH3COO]- 259.064571 181.4
[M+Na-2H]- 221.025386 145.1
[M]+ 200.05017142 149.7
[M]- 200.05126858 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

No patent data available for this compound.