CID 411732

2,8-phenoxathiindisulfonic acid

Structural Information

Molecular Formula
C12H8O7S3
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)SC3=C(O2)C=CC(=C3)S(=O)(=O)O
InChI
InChI=1S/C12H8O7S3/c13-21(14,15)7-1-3-9-11(5-7)20-12-6-8(22(16,17)18)2-4-10(12)19-9/h1-6H,(H,13,14,15)(H,16,17,18)
InChIKey
DBWKNWLAUXFTHJ-UHFFFAOYSA-N
Compound name
phenoxathiine-2,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9432 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.95048 171.7
[M+Na]+ 382.93242 180.1
[M-H]- 358.93592 173.3
[M+NH4]+ 377.97702 183.5
[M+K]+ 398.90636 175.0
[M+H-H2O]+ 342.94046 167.3
[M+HCOO]- 404.94140 173.2
[M+CH3COO]- 418.95705 201.8
[M+Na-2H]- 380.91787 181.7
[M]+ 359.94265 175.7
[M]- 359.94375 175.7
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.