CID 6001698

Nitro blue diformazan

Structural Information

Molecular Formula
C40H32N10O6
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=N/C(=N/NC3=CC=C(C=C3)[N+](=O)[O-])/C4=CC=CC=C4)OC)N=N/C(=N/NC5=CC=C(C=C5)[N+](=O)[O-])/C6=CC=CC=C6
InChI
InChI=1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)43-47-39(27-9-5-3-6-10-27)45-41-31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)44-48-40(28-11-7-4-8-12-28)46-42-32-17-21-34(22-18-32)50(53)54/h3-26,41-42H,1-2H3/b45-39+,46-40+,47-43?,48-44?
InChIKey
NHKRPSVRVUKAJC-SAORWRKWSA-N
Compound name
N-[2-methoxy-4-[3-methoxy-4-[[(E)-N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

748.2506 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.25788 274.3
[M+Na]+ 771.23982 267.0
[M+NH4]+ 766.28442 277.1
[M+K]+ 787.21376 262.6
[M-H]- 747.24332 291.7
[M+Na-2H]- 769.22527 285.6
[M]+ 748.25005 280.4
[M]- 748.25115 280.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.