CID 11234788

[2,2'-binaphthalene]-1,1',4,4'-tetrone, 3-chloro-3'-amino-8-methoxy-

Structural Information

Molecular Formula
C21H12ClNO5
SMILES
COC1=CC=CC2=C1C(=O)C(=C(C2=O)Cl)C3=C(C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C21H12ClNO5/c1-28-12-8-4-7-11-13(12)21(27)14(16(22)19(11)25)15-17(23)20(26)10-6-3-2-5-9(10)18(15)24/h2-8H,23H2,1H3
InChIKey
NUHYHVUTFRWNQE-UHFFFAOYSA-N
Compound name
3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.0404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04768 187.9
[M+Na]+ 416.02962 200.2
[M-H]- 392.03312 197.0
[M+NH4]+ 411.07422 202.1
[M+K]+ 432.00356 194.1
[M+H-H2O]+ 376.03766 180.1
[M+HCOO]- 438.03860 203.5
[M+CH3COO]- 452.05425 226.6
[M+Na-2H]- 414.01507 189.4
[M]+ 393.03985 192.7
[M]- 393.04095 192.7
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.