CID 237101

2,2'-piperazine-1,4-diylbis(3-chloronaphthoquinone)

Structural Information

Molecular Formula
C24H16Cl2N2O4
SMILES
C1CN(CCN1C2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C4=C(C(=O)C5=CC=CC=C5C4=O)Cl
InChI
InChI=1S/C24H16Cl2N2O4/c25-17-19(23(31)15-7-3-1-5-13(15)21(17)29)27-9-11-28(12-10-27)20-18(26)22(30)14-6-2-4-8-16(14)24(20)32/h1-8H,9-12H2
InChIKey
LLEAFADFRDXABW-UHFFFAOYSA-N
Compound name
2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)piperazin-1-yl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

466.0487 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.05598 208.6
[M+Na]+ 489.03792 218.8
[M-H]- 465.04142 216.1
[M+NH4]+ 484.08252 217.1
[M+K]+ 505.01186 210.7
[M+H-H2O]+ 449.04596 197.2
[M+HCOO]- 511.04690 211.6
[M+CH3COO]- 525.06255 216.2
[M+Na-2H]- 487.02337 207.0
[M]+ 466.04815 209.7
[M]- 466.04925 209.7
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

patents stripe