CID 3076114

Brn 4220045

Structural Information

Molecular Formula
C40H26Cl2N4
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)N=CC4=CC=C(C=C4)Cl)C(=NC5=C2C=C(C=C5)N=CC6=CC=C(C=C6)Cl)C7=CC=CC=C7
InChI
InChI=1S/C40H26Cl2N4/c41-31-15-11-27(12-16-31)25-43-33-19-21-37-35(23-33)39(29-7-3-1-4-8-29)45-38-22-20-34(44-26-28-13-17-32(42)18-14-28)24-36(38)40(46-37)30-9-5-2-6-10-30/h1-26H
InChIKey
UMOOTOHTVAOFST-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.15344 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.16072 211.1
[M+Na]+ 655.14266 215.8
[M-H]- 631.14616 216.7
[M+NH4]+ 650.18726 211.4
[M+K]+ 671.11660 210.8
[M+H-H2O]+ 615.15070 201.5
[M+HCOO]- 677.15164 215.0
[M+CH3COO]- 691.16729 211.6
[M+Na-2H]- 653.12811 208.7
[M]+ 632.15289 212.3
[M]- 632.15399 212.3
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.