CID 279563

2-chloro-3-(4-fluoroanilino)-1,4-naphthoquinone

Structural Information

Molecular Formula
C16H9ClFNO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)F
InChI
InChI=1S/C16H9ClFNO2/c17-13-14(19-10-7-5-9(18)6-8-10)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,19H
InChIKey
RUXCQXYRMAOHGI-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-fluoroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

301.03058 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03786 163.3
[M+Na]+ 324.01980 174.5
[M-H]- 300.02330 170.3
[M+NH4]+ 319.06440 180.4
[M+K]+ 339.99374 167.6
[M+H-H2O]+ 284.02784 155.5
[M+HCOO]- 346.02878 181.5
[M+CH3COO]- 360.04443 175.8
[M+Na-2H]- 322.00525 168.2
[M]+ 301.03003 164.5
[M]- 301.03113 164.5
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

patents stripe