CID 135416713

C.i. direct black 4, disodium salt

Structural Information

Molecular Formula
C35H29N9O7S2
SMILES
CC1=CC(=C(C=C1N)N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H29N9O7S2/c1-19-15-28(27(37)18-26(19)36)42-39-24-11-7-20(8-12-24)21-9-13-25(14-10-21)41-43-33-29(52(46,47)48)16-22-17-30(53(49,50)51)34(35(45)31(22)32(33)38)44-40-23-5-3-2-4-6-23/h2-18,45H,36-38H2,1H3,(H,46,47,48)(H,49,50,51)
InChIKey
BKBDZNUWZUWXOC-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

264
Patents

751.16315 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.17043 277.0
[M+Na]+ 774.15237 289.7
[M-H]- 750.15587 280.0
[M+NH4]+ 769.19697 283.9
[M+K]+ 790.12631 281.5
[M+H-H2O]+ 734.16041 260.4
[M+HCOO]- 796.16135 284.4
[M+CH3COO]- 810.17700 286.9
[M+Na-2H]- 772.13782 309.0
[M]+ 751.16260 324.4
[M]- 751.16370 324.4
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.