CID 6481301

2-(3-fluorophenyl)sulfanyl-5-methoxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C17H11FO3S
SMILES
COC1=CC=CC2=C1C(=O)C=C(C2=O)SC3=CC=CC(=C3)F
InChI
InChI=1S/C17H11FO3S/c1-21-14-7-3-6-12-16(14)13(19)9-15(17(12)20)22-11-5-2-4-10(18)8-11/h2-9H,1H3
InChIKey
KNKOGYJARFQLAQ-UHFFFAOYSA-N
Compound name
2-(3-fluorophenyl)sulfanyl-5-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0413 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04858 166.8
[M+Na]+ 337.03052 177.4
[M-H]- 313.03402 173.9
[M+NH4]+ 332.07512 183.3
[M+K]+ 353.00446 171.9
[M+H-H2O]+ 297.03856 158.5
[M+HCOO]- 359.03950 183.4
[M+CH3COO]- 373.05515 205.8
[M+Na-2H]- 335.01597 169.0
[M]+ 314.04075 170.4
[M]- 314.04185 170.4
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.