CID 271388

Nsc114930

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0349 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04218 163.3
[M+Na]+ 322.02412 173.9
[M-H]- 298.02762 170.4
[M+NH4]+ 317.06872 179.8
[M+K]+ 337.99806 167.4
[M+H-H2O]+ 282.03216 156.8
[M+HCOO]- 344.03310 181.3
[M+CH3COO]- 358.04875 203.0
[M+Na-2H]- 320.00957 168.6
[M]+ 299.03435 165.2
[M]- 299.03545 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

No patent data available for this compound.