CID 110675

3,3'-[(2,5-dichloro-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-n-(5-chloro-o-tolyl)benzamide]

Structural Information

Molecular Formula
C42H32Cl6N8O6
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=C(C=C2)Cl)N=NC(C(=O)C)C(=O)NC3=CC(=C(C=C3Cl)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)Cl)C)Cl)Cl
InChI
InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)
InChIKey
ADHAFJLXGIAZAN-UHFFFAOYSA-N
Compound name
4-chloro-N-(5-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

954.0576 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.06488 237.5
[M+Na]+ 977.04682 246.0
[M-H]- 953.05032 244.4
[M+NH4]+ 972.09142 244.0
[M+K]+ 993.02076 236.7
[M+H-H2O]+ 937.05486 223.5
[M+HCOO]- 999.05580 245.4
[M+CH3COO]- 1013.0715 321.6
[M+Na-2H]- 975.03227 276.0
[M]+ 954.05705 279.9
[M]- 954.05815 279.9
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