CID 3067843

Ditropolonyl sulfide

Structural Information

Molecular Formula
C14H10O4S
SMILES
C1=CC(=C(C(=O)C=C1)O)SC2=C(C(=O)C=CC=C2)O
InChI
InChI=1S/C14H10O4S/c15-9-5-1-3-7-11(13(9)17)19-12-8-4-2-6-10(16)14(12)18/h1-8H,(H,15,17)(H,16,18)
InChIKey
GRAKHGFVPASAHI-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)sulfanylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

274.02997 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.037246 166.1
[M+Na]+ 297.019188 173.3
[M-H]- 273.022694 173.4
[M+NH4]+ 292.063793 178.7
[M+K]+ 312.993128 176.5
[M+H-H2O]+ 257.027230 162.9
[M+HCOO]- 319.028171 181.6
[M+CH3COO]- 333.043821 201.2
[M+Na-2H]- 295.004636 166.4
[M]+ 274.02942142 164.5
[M]- 274.03051858 164.5
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