CID 99650078

Aniline black

Structural Information

Molecular Formula
C66H48N11
SMILES
C1=CC=C(C=C1)NC2=CC3=C(C=C2)N=C4C=CC(=CC4=[N+]3C5=CC=CC=C5)NC6=CC7=C(C=C6)N=C8C=CC(=CC8=[N+]7C9=CC=CC=C9)NC1=CC2=[N+](C3=C(C=CC(=C3)NC3=CC=C(C=C3)N)N=C2C=C1)C1=CC=CC=C1
InChI
InChI=1S/C66H45N11/c67-43-21-23-45(24-22-43)69-47-26-32-56-62(38-47)76(53-17-9-3-10-18-53)64-40-49(28-34-58(64)73-56)71-51-30-36-60-66(42-51)77(54-19-11-4-12-20-54)65-41-50(29-35-59(65)74-60)70-48-27-33-57-63(39-48)75(52-15-7-2-8-16-52)61-37-46(25-31-55(61)72-57)68-44-13-5-1-6-14-44/h1-42H,(H3,67,68,69,70,71,72,73,74)/p+3
InChIKey
WRUWRHOOOIEMAD-UHFFFAOYSA-Q
Compound name
2-N-[8-[[8-(4-aminoanilino)-10-phenylphenazin-10-ium-2-yl]amino]-10-phenylphenazin-10-ium-2-yl]-8-N,10-diphenylphenazin-10-ium-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35645
Patents

994.4094 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.41668 273.0
[M+Na]+ 1017.3986 280.0
[M+NH4]+ 1012.4432 278.5
[M+K]+ 1033.3726 282.1
[M-H]- 993.40212 277.1
[M+Na-2H]- 1015.3841 288.7
[M]+ 994.40885 277.5
[M]- 994.40995 277.5
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