CID 3535325

1,9-dicarboxyphenoxathiin-10,10-dioxide

Structural Information

Molecular Formula
C14H8O7S
SMILES
C1=CC(=C2C(=C1)OC3=CC=CC(=C3S2(=O)=O)C(=O)O)C(=O)O
InChI
InChI=1S/C14H8O7S/c15-13(16)7-3-1-5-9-11(7)22(19,20)12-8(14(17)18)4-2-6-10(12)21-9/h1-6H,(H,15,16)(H,17,18)
InChIKey
GWAHIADCSFKKFO-UHFFFAOYSA-N
Compound name
10,10-dioxophenoxathiine-1,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

319.99908 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00636 161.3
[M+Na]+ 342.98830 171.1
[M-H]- 318.99180 165.4
[M+NH4]+ 338.03290 177.2
[M+K]+ 358.96224 169.1
[M+H-H2O]+ 302.99634 156.0
[M+HCOO]- 364.99728 173.3
[M+CH3COO]- 379.01293 199.8
[M+Na-2H]- 340.97375 167.7
[M]+ 319.99853 166.8
[M]- 319.99963 166.8
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