CID 136058972

Acid black 234

Structural Information

Molecular Formula
C34H28N10O9S3
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O
InChI
InChI=1S/C34H28N10O9S3/c35-20-6-15-27(26(36)18-20)41-38-23-11-13-25(14-12-23)54(46,47)44-24-9-7-22(8-10-24)40-42-32-28(55(48,49)50)16-19-17-29(56(51,52)53)33(34(45)30(19)31(32)37)43-39-21-4-2-1-3-5-21/h1-18,44-45H,35-37H2,(H,48,49,50)(H,51,52,53)
InChIKey
ZCJMFVUTNJRMFR-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

105
Patents

816.1203 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.127576 286.5
[M+Na]+ 839.109518 299.3
[M-H]- 815.113024 290.3
[M+NH4]+ 834.154123 293.6
[M+K]+ 855.083458 291.3
[M+H-H2O]+ 799.117560 270.7
[M+HCOO]- 861.118501 293.8
[M+CH3COO]- 875.134151 295.9
[M+Na-2H]- 837.094966 317.5
[M]+ 816.11975142 334.8
[M]- 816.12084858 334.8
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.