CID 269660

Nsc111110

Structural Information

Molecular Formula
C9H8O5S
SMILES
CCOC1=CC2=C(C=C1)C(=O)OS2(=O)=O
InChI
InChI=1S/C9H8O5S/c1-2-13-6-3-4-7-8(5-6)15(11,12)14-9(7)10/h3-5H,2H2,1H3
InChIKey
YOPSLIIBDMWXEL-UHFFFAOYSA-N
Compound name
6-ethoxy-1,1-dioxo-2,1lambda6-benzoxathiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00925 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01653 140.0
[M+Na]+ 250.99847 152.1
[M-H]- 227.00197 146.6
[M+NH4]+ 246.04307 162.8
[M+K]+ 266.97241 151.1
[M+H-H2O]+ 211.00651 136.5
[M+HCOO]- 273.00745 159.5
[M+CH3COO]- 287.02310 183.9
[M+Na-2H]- 248.98392 146.1
[M]+ 228.00870 147.9
[M]- 228.00980 147.9
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.