CID 135401561

40716-47-0

Structural Information

Molecular Formula
C29H12Cl8N6O2
SMILES
CC1=C(C=CC(=C1)N=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)N2)N=NC4=CC=C(C=C4)N=C5C6=C(C(=C(C(=C6Cl)Cl)Cl)Cl)C(=O)N5
InChI
InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8H,1H3,(H,38,40,44)(H,39,41,45)
InChIKey
XSYQXXVSXOYVET-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-3-[4-[[2-methyl-4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]phenyl]iminoisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

755.85297 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.86025 260.4
[M+Na]+ 778.84219 271.8
[M+NH4]+ 773.88679 263.6
[M+K]+ 794.81613 262.4
[M-H]- 754.84569 263.2
[M+Na-2H]- 776.82764 260.4
[M]+ 755.85242 264.1
[M]- 755.85352 264.1
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

patents stripe