CID 4256580

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

Structural Information

Molecular Formula
C16H9ClINO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)I
InChI
InChI=1S/C16H9ClINO2/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
PLLVFOXONJWOCV-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-iodoanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.93665 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.94393 170.3
[M+Na]+ 431.92587 173.7
[M-H]- 407.92937 170.8
[M+NH4]+ 426.97047 182.4
[M+K]+ 447.89981 173.2
[M+H-H2O]+ 391.93391 159.7
[M+HCOO]- 453.93485 184.3
[M+CH3COO]- 467.95050 178.4
[M+Na-2H]- 429.91132 163.9
[M]+ 408.93610 169.6
[M]- 408.93720 169.6
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.