CID 44632924

Tropodithietic acid

Structural Information

Molecular Formula
C8H4O3S2
SMILES
C1=CC(=O)C(=C2C(=C1)SS2)C(=O)O
InChI
InChI=1S/C8H4O3S2/c9-4-2-1-3-5-7(13-12-5)6(4)8(10)11/h1-3H,(H,10,11)
InChIKey
BLFCMITWMARUSM-UHFFFAOYSA-N
Compound name
3-oxo-8,9-dithiabicyclo[5.2.0]nona-1,4,6-triene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

15
Patents

211.96019 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.96747 129.6
[M+Na]+ 234.94941 136.1
[M+NH4]+ 229.99401 134.0
[M+K]+ 250.92335 131.8
[M-H]- 210.95291 128.4
[M+Na-2H]- 232.93486 132.8
[M]+ 211.95964 130.0
[M]- 211.96074 130.0
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