CID 11567377

Chembl202291

Structural Information

Molecular Formula
C17H13Cl2N3O4
SMILES
COC(C1=NC2=C(C=CC=C2O)C=C1)NC3=CC(=C(C=C3Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H13Cl2N3O4/c1-26-17(12-6-5-9-3-2-4-15(23)16(9)20-12)21-13-7-11(19)14(22(24)25)8-10(13)18/h2-8,17,21,23H,1H3
InChIKey
HEIZKNRSIZUJSG-UHFFFAOYSA-N
Compound name
2-[(2,5-dichloro-4-nitroanilino)-methoxymethyl]quinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

393.02832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.03560 184.0
[M+Na]+ 416.01754 191.3
[M-H]- 392.02104 188.2
[M+NH4]+ 411.06214 194.3
[M+K]+ 431.99148 181.7
[M+H-H2O]+ 376.02558 181.2
[M+HCOO]- 438.02652 195.7
[M+CH3COO]- 452.04217 213.8
[M+Na-2H]- 414.00299 189.3
[M]+ 393.02777 187.5
[M]- 393.02887 187.5
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

No patent data available for this compound.