CID 6481310

1,4-naphthalenedione, 2,3-bis[(4-fluorophenyl)thio]-5-hydroxy-

Structural Information

Molecular Formula
C22H12F2O3S2
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)SC3=CC=C(C=C3)F)SC4=CC=C(C=C4)F
InChI
InChI=1S/C22H12F2O3S2/c23-12-4-8-14(9-5-12)28-21-19(26)16-2-1-3-17(25)18(16)20(27)22(21)29-15-10-6-13(24)7-11-15/h1-11,25H
InChIKey
YAVUJHUNCUWOHR-UHFFFAOYSA-N
Compound name
2,3-bis[(4-fluorophenyl)sulfanyl]-5-hydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.0196 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02688 192.2
[M+Na]+ 449.00882 202.7
[M-H]- 425.01232 198.8
[M+NH4]+ 444.05342 203.3
[M+K]+ 464.98276 193.4
[M+H-H2O]+ 409.01686 182.2
[M+HCOO]- 471.01780 200.4
[M+CH3COO]- 485.03345 201.2
[M+Na-2H]- 446.99427 191.3
[M]+ 426.01905 193.9
[M]- 426.02015 193.9
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

No patent data available for this compound.