CID 85234

16003-16-0

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
1
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]+ 173.02669 134.1
[M+Na]+ 195.00863 142.7
[M-H]- 171.01213 139.0
[M+NH4]+ 190.05323 155.6
[M+K]+ 210.98257 143.0
[M+H-H2O]+ 155.01667 129.1
[M+HCOO]- 217.01761 153.9
[M+CH3COO]- 231.03326 174.5
[M+Na-2H]- 192.99408 137.4
[M]+ 172.01886 139.7
[M]- 172.01996 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.