CID 44630091

Tnbt diformazan

Structural Information

Molecular Formula
C40H30N12O10
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=C(C=C4)[N+](=O)[O-])OC)N=N/C(=N\NC5=CC=C(C=C5)[N+](=O)[O-])/C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C40H30N12O10/c1-61-37-23-27(7-21-35(37)43-47-39(25-3-13-31(14-4-25)49(53)54)45-41-29-9-17-33(18-10-29)51(57)58)28-8-22-36(38(24-28)62-2)44-48-40(26-5-15-32(16-6-26)50(55)56)46-42-30-11-19-34(20-12-30)52(59)60/h3-24,41-42H,1-2H3/b45-39-,46-40-,47-43?,48-44?
InChIKey
SDKSRZQMARNUEW-DBPDIXJWSA-N
Compound name
N-[2-methoxy-4-[3-methoxy-4-[[(Z)-N-(4-nitroanilino)-C-(4-nitrophenyl)carbonimidoyl]diazenyl]phenyl]phenyl]imino-4-nitro-N'-(4-nitroanilino)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.22076 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.22804 233.4
[M+Na]+ 861.20998 240.0
[M-H]- 837.21348 243.0
[M+NH4]+ 856.25458 243.0
[M+K]+ 877.18392 238.2
[M+H-H2O]+ 821.21802 223.2
[M+HCOO]- 883.21896 244.2
[M+CH3COO]- 897.23461 287.7
[M+Na-2H]- 859.19543 295.0
[M]+ 838.22021 309.1
[M]- 838.22131 309.1
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.