CID 13556141

102646-04-8

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 133.4
[M+Na]+ 203.01372 143.9
[M-H]- 179.01722 139.6
[M+NH4]+ 198.05832 156.3
[M+K]+ 218.98766 142.4
[M+H-H2O]+ 163.02176 129.3
[M+HCOO]- 225.02270 152.1
[M+CH3COO]- 239.03835 178.3
[M+Na-2H]- 200.99917 137.9
[M]+ 180.02395 137.5
[M]- 180.02505 137.5
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