CID 113129

2,5-cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-bis(1-pyrenylamino)-

Structural Information

Molecular Formula
C38H20Cl2N2O2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NC5=C(C(=O)C(=C(C5=O)Cl)NC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)Cl
InChI
InChI=1S/C38H20Cl2N2O2/c39-33-35(41-27-17-13-23-9-7-19-3-1-5-21-11-15-25(27)31(23)29(19)21)37(43)34(40)36(38(33)44)42-28-18-14-24-10-8-20-4-2-6-22-12-16-26(28)32(24)30(20)22/h1-18,41-42H
InChIKey
OFAGMUSGAUEUPW-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-bis(pyren-1-ylamino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0902 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.09748 239.0
[M+Na]+ 629.07942 248.9
[M-H]- 605.08292 248.8
[M+NH4]+ 624.12402 247.2
[M+K]+ 645.05336 240.7
[M+H-H2O]+ 589.08746 223.2
[M+HCOO]- 651.08840 245.0
[M+CH3COO]- 665.10405 244.4
[M+Na-2H]- 627.06487 245.7
[M]+ 606.08965 249.0
[M]- 606.09075 249.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.