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
2
Annotation Hits

0
References

14
Patents

197.99867 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.005946 132.0
[M+Na]+ 220.987888 142.7
[M-H]- 196.991394 138.1
[M+NH4]+ 216.032493 153.7
[M+K]+ 236.961828 141.5
[M+H-H2O]+ 180.995930 127.4
[M+HCOO]- 242.996871 149.4
[M+CH3COO]- 257.012521 178.0
[M+Na-2H]- 218.973336 140.4
[M]+ 197.99812142 135.4
[M]- 197.99921858 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