CID 135853617

Direct black 154

Structural Information

Molecular Formula
C36H31N9O7S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=CC=C5)S(=O)(=O)O)S(=O)(=O)O)C)N=NC6=C(C=C(C=C6)N)N
InChI
InChI=1S/C36H31N9O7S2/c1-19-14-21(8-11-27(19)41-43-29-13-10-24(37)18-26(29)38)22-9-12-28(20(2)15-22)42-44-34-30(53(47,48)49)16-23-17-31(54(50,51)52)35(36(46)32(23)33(34)39)45-40-25-6-4-3-5-7-25/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKey
BKYPURRMPMHCEO-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1690
Patents

765.1788 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.18608 280.2
[M+Na]+ 788.16802 293.3
[M-H]- 764.17152 283.6
[M+NH4]+ 783.21262 287.4
[M+K]+ 804.14196 284.5
[M+H-H2O]+ 748.17606 263.9
[M+HCOO]- 810.17700 287.7
[M+CH3COO]- 824.19265 290.1
[M+Na-2H]- 786.15347 312.8
[M]+ 765.17825 328.1
[M]- 765.17935 328.1
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

No patent data available for this compound.