CID 6481313

3-chloro-2-(4-fluoroanilino)-5-hydroxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H9ClFNO3
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C16H9ClFNO3/c17-13-14(19-9-6-4-8(18)5-7-9)15(21)10-2-1-3-11(20)12(10)16(13)22/h1-7,19-20H
InChIKey
ASVUBQIRYZWESD-UHFFFAOYSA-N
Compound name
3-chloro-2-(4-fluoroanilino)-5-hydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.0255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.03278 166.3
[M+Na]+ 340.01472 177.8
[M-H]- 316.01822 172.3
[M+NH4]+ 335.05932 182.3
[M+K]+ 355.98866 170.9
[M+H-H2O]+ 300.02276 158.9
[M+HCOO]- 362.02370 183.2
[M+CH3COO]- 376.03935 206.9
[M+Na-2H]- 338.00017 170.2
[M]+ 317.02495 167.6
[M]- 317.02605 167.6
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.