CID 66586

1,9-thianthrenedicarboxylic acid

Structural Information

Molecular Formula
C14H8O4S2
SMILES
C1=CC(=C2C(=C1)SC3=CC=CC(=C3S2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H8O4S2/c15-13(16)7-3-1-5-9-11(7)20-12-8(14(17)18)4-2-6-10(12)19-9/h1-6H,(H,15,16)(H,17,18)
InChIKey
WKUMLCTUNDLANJ-UHFFFAOYSA-N
Compound name
thianthrene-1,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.9864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99368 158.2
[M+Na]+ 326.97562 165.9
[M-H]- 302.97912 160.3
[M+NH4]+ 322.02022 174.2
[M+K]+ 342.94956 160.5
[M+H-H2O]+ 286.98366 153.3
[M+HCOO]- 348.98460 164.8
[M+CH3COO]- 363.00025 168.4
[M+Na-2H]- 324.96107 161.7
[M]+ 303.98585 160.4
[M]- 303.98695 160.4
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.