CID 260556

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

Structural Information

Molecular Formula
C16H10ClNO3
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)O
InChI
InChI=1S/C16H10ClNO3/c17-13-14(18-9-5-7-10(19)8-6-9)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,18-19H
InChIKey
BAPUUJSXNSGXLT-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-hydroxyanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

299.0349 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.042176 163.3
[M+Na]+ 322.024118 173.9
[M-H]- 298.027624 170.4
[M+NH4]+ 317.068723 179.8
[M+K]+ 337.998058 167.4
[M+H-H2O]+ 282.032160 156.8
[M+HCOO]- 344.033101 181.3
[M+CH3COO]- 358.048751 203.0
[M+Na-2H]- 320.009566 168.6
[M]+ 299.03435142 165.2
[M]- 299.03544858 165.2
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