CID 6912135

Benzenesulfonic acid, 4-((3-((4-chloro-2-hydroxyphenyl)azo)-2,6-dihydroxyphenyl)azo)-, monosodium salt

Structural Information

Molecular Formula
C18H13ClN4O6S
SMILES
C1=CC(=CC=C1N/N=C\2/C(=O)C=C/C(=N\NC3=C(C=C(C=C3)Cl)O)/C2=O)S(=O)(=O)O
InChI
InChI=1S/C18H13ClN4O6S/c19-10-1-6-13(16(25)9-10)21-22-14-7-8-15(24)17(18(14)26)23-20-11-2-4-12(5-3-11)30(27,28)29/h1-9,20-21,25H,(H,27,28,29)/b22-14+,23-17-
InChIKey
KGIYCIIYTYNSIS-PBDXNDDNSA-N
Compound name
4-[(2Z)-2-[(5E)-5-[(4-chloro-2-hydroxyphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.02444 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03172 198.9
[M+Na]+ 471.01366 207.9
[M-H]- 447.01716 209.7
[M+NH4]+ 466.05826 207.7
[M+K]+ 486.98760 201.7
[M+H-H2O]+ 431.02170 190.0
[M+HCOO]- 493.02264 217.7
[M+CH3COO]- 507.03829 233.8
[M+Na-2H]- 468.99911 204.4
[M]+ 448.02389 204.3
[M]- 448.02499 204.3
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.