CID 11969526

6527-62-4

Structural Information

Molecular Formula
C32H22ClN5O6S2
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=C(C=C6)Cl)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C32H22ClN5O6S2/c33-25-14-13-21(19-31(25)46(42,43)44)35-36-26-15-16-27(23-10-5-4-9-22(23)26)37-38-28-17-18-29(34-20-7-2-1-3-8-20)32-24(28)11-6-12-30(32)45(39,40)41/h1-19,34H,(H,39,40,41)(H,42,43,44)
InChIKey
ODXIQJSEMFXFNF-UHFFFAOYSA-N
Compound name
8-anilino-5-[[4-[(4-chloro-3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.07 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.07728 247.9
[M+Na]+ 694.05922 254.8
[M-H]- 670.06272 262.4
[M+NH4]+ 689.10382 249.6
[M+K]+ 710.03316 249.3
[M+H-H2O]+ 654.06726 236.3
[M+HCOO]- 716.06820 260.5
[M+CH3COO]- 730.08385 253.5
[M+Na-2H]- 692.04467 261.7
[M]+ 671.06945 257.3
[M]- 671.07055 257.3
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.