CID 13556141

6-methylthio-benzofuran-3-one

Structural Information

Molecular Formula
C9H8O2S
SMILES
CSC1=CC2=C(C=C1)C(=O)CO2
InChI
InChI=1S/C9H8O2S/c1-12-6-2-3-7-8(10)5-11-9(7)4-6/h2-4H,5H2,1H3
InChIKey
VUEMQZNYITYODN-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

180.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 134.8
[M+Na]+ 203.01372 147.5
[M+NH4]+ 198.05832 144.9
[M+K]+ 218.98766 141.0
[M-H]- 179.01722 138.7
[M+Na-2H]- 200.99917 139.5
[M]+ 180.02395 138.2
[M]- 180.02505 138.2
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