CID 6481311

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

Structural Information

Molecular Formula
C22H10F4O3S2
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)SC3=C(C=C(C=C3)F)F)SC4=C(C=C(C=C4)F)F
InChI
InChI=1S/C22H10F4O3S2/c23-10-4-6-16(13(25)8-10)30-21-19(28)12-2-1-3-15(27)18(12)20(29)22(21)31-17-7-5-11(24)9-14(17)26/h1-9,27H
InChIKey
HYNVWBBXGUHQIN-UHFFFAOYSA-N
Compound name
2,3-bis[(2,4-difluorophenyl)sulfanyl]-5-hydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.00076 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.00804 197.7
[M+Na]+ 484.98998 209.6
[M-H]- 460.99348 202.0
[M+NH4]+ 480.03458 207.6
[M+K]+ 500.96392 199.5
[M+H-H2O]+ 444.99802 185.9
[M+HCOO]- 506.99896 203.6
[M+CH3COO]- 521.01461 206.0
[M+Na-2H]- 482.97543 194.4
[M]+ 462.00021 198.3
[M]- 462.00131 198.3
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.