CID 6912135

79817-79-1

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 198.7
[M+Na]+ 471.01366 210.6
[M+NH4]+ 466.05826 202.8
[M+K]+ 486.98760 203.3
[M-H]- 447.01716 203.8
[M+Na-2H]- 468.99911 207.0
[M]+ 448.02389 202.2
[M]- 448.02499 202.2
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.