CID 136064477

Einecs 255-078-0

Structural Information

Molecular Formula
C36H16Cl2N4O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)N=C(N4)C5=CC(=C(C=C5Cl)C6=NC7=C(N6)C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)Cl
InChI
InChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)
InChIKey
MLQFPPIUTFMVLZ-UHFFFAOYSA-N
Compound name
2-[2,5-dichloro-4-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)phenyl]-1H-naphtho[3,2-e]benzimidazole-6,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

638.0549 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.06218 246.5
[M+Na]+ 661.04412 259.7
[M-H]- 637.04762 255.0
[M+NH4]+ 656.08872 250.9
[M+K]+ 677.01806 249.3
[M+H-H2O]+ 621.05216 233.0
[M+HCOO]- 683.05310 245.9
[M+CH3COO]- 697.06875 251.2
[M+Na-2H]- 659.02957 243.1
[M]+ 638.05435 253.4
[M]- 638.05545 253.4
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.