CID 85234

Acetic acid, (2-furanylthio)-, methyl ester

Structural Information

Molecular Formula
C7H8O3S
SMILES
COC(=O)CSC1=CC=CO1
InChI
InChI=1S/C7H8O3S/c1-9-6(8)5-11-7-3-2-4-10-7/h2-4H,5H2,1H3
InChIKey
PZXUQUVMTNDLBH-UHFFFAOYSA-N
Compound name
methyl 2-(furan-2-ylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

172.01941 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 134.1
[M+Na]+ 195.008628 142.7
[M-H]- 171.012134 139.0
[M+NH4]+ 190.053233 155.6
[M+K]+ 210.982568 143.0
[M+H-H2O]+ 155.016670 129.1
[M+HCOO]- 217.017611 153.9
[M+CH3COO]- 231.033261 174.5
[M+Na-2H]- 192.994076 137.4
[M]+ 172.01886142 139.7
[M]- 172.01995858 139.7
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.