CID 2736322

49670-47-5

Structural Information

Molecular Formula
C8H6O4S
SMILES
C1C(=O)C2=CC=CC=C2OS1(=O)=O
InChI
InChI=1S/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey
LWRIFZQUNPLIMF-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,2lambda6-benzoxathiin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

197.99867 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00595 132.0
[M+Na]+ 220.98789 142.7
[M-H]- 196.99139 138.1
[M+NH4]+ 216.03249 153.7
[M+K]+ 236.96183 141.5
[M+H-H2O]+ 180.99593 127.4
[M+HCOO]- 242.99687 149.4
[M+CH3COO]- 257.01252 178.0
[M+Na-2H]- 218.97334 140.4
[M]+ 197.99812 135.4
[M]- 197.99922 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe