CID 348052

Nsc407080

Structural Information

Molecular Formula
C15H10O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3OC(=O)C4=CC=CC=C4S3
InChI
InChI=1S/C15H10O4S/c16-14-10-3-1-2-4-13(10)20-15(19-14)9-5-6-11-12(7-9)18-8-17-11/h1-7,15H,8H2
InChIKey
FFXRKNMJMJPRBJ-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-3,1-benzoxathiin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.03725 157.8
[M+Na]+ 309.01919 167.7
[M-H]- 285.02269 168.8
[M+NH4]+ 304.06379 174.2
[M+K]+ 324.99313 167.4
[M+H-H2O]+ 269.02723 152.8
[M+HCOO]- 331.02817 172.0
[M+CH3COO]- 345.04382 171.1
[M+Na-2H]- 307.00464 163.4
[M]+ 286.02942 162.0
[M]- 286.03052 162.0
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.