CID 91396

Einecs 246-830-9

Structural Information

Molecular Formula
C20H12O3S2
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)S)OC5=C3C=CC(=C5)S
InChI
InChI=1S/C20H12O3S2/c21-19-13-3-1-2-4-14(13)20(23-19)15-7-5-11(24)9-17(15)22-18-10-12(25)6-8-16(18)20/h1-10,24-25H
InChIKey
QOMSORNLFVSVPW-UHFFFAOYSA-N
Compound name
3',6'-bis(sulfanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.0228 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03008 176.2
[M+Na]+ 387.01202 189.3
[M-H]- 363.01552 186.4
[M+NH4]+ 382.05662 194.8
[M+K]+ 402.98596 185.6
[M+H-H2O]+ 347.02006 171.2
[M+HCOO]- 409.02100 185.5
[M+CH3COO]- 423.03665 188.6
[M+Na-2H]- 384.99747 182.3
[M]+ 364.02225 183.4
[M]- 364.02335 183.4
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

patents stripe