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 260.5
[M+Na]+ 771.23982 252.8
[M-H]- 747.24332 279.6
[M+NH4]+ 766.28442 252.7
[M+K]+ 787.21376 244.8
[M+H-H2O]+ 731.24786 248.1
[M+HCOO]- 793.24880 290.9
[M+CH3COO]- 807.26445 296.0
[M+Na-2H]- 769.22527 297.5
[M]+ 748.25005 257.8
[M]- 748.25115 257.8
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

patents stripe