CID 338199

4,6-phenoxathiindicarboxylic acid

Structural Information

Molecular Formula
C14H8O5S
SMILES
C1=CC(=C2C(=C1)SC3=CC=CC(=C3O2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H8O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H,(H,15,16)(H,17,18)
InChIKey
OVHAVGRIMPTEHM-UHFFFAOYSA-N
Compound name
phenoxathiine-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

288.00925 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.016526 156.5
[M+Na]+ 310.998468 164.7
[M-H]- 287.001974 160.2
[M+NH4]+ 306.043073 171.8
[M+K]+ 326.972408 162.1
[M+H-H2O]+ 271.006510 150.8
[M+HCOO]- 333.007451 168.1
[M+CH3COO]- 347.023101 195.4
[M+Na-2H]- 308.983916 161.5
[M]+ 288.00870142 159.6
[M]- 288.00979858 159.6
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