CID 5744284

Benzenesulfonic acid, 4-[2-[2,4-dihydroxy-3-(2-phenyldiazenyl)phenyl]diazenyl]-, sodium salt (1:1)

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1=CC=C(C=C1)N/N=C/2\C(=O)C=C/C(=N/NC3=CC=C(C=C3)S(=O)(=O)O)/C2=O
InChI
InChI=1S/C18H14N4O5S/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27/h1-11,19-20H,(H,25,26,27)/b21-15-,22-17+
InChIKey
ZXHGYODRRIYZMN-CTZCZRIESA-N
Compound name
4-[(2Z)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

398.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07576 188.2
[M+Na]+ 421.05770 195.8
[M-H]- 397.06120 199.7
[M+NH4]+ 416.10230 198.3
[M+K]+ 437.03164 190.5
[M+H-H2O]+ 381.06574 177.8
[M+HCOO]- 443.06668 212.8
[M+CH3COO]- 457.08233 227.2
[M+Na-2H]- 419.04315 195.5
[M]+ 398.06793 190.6
[M]- 398.06903 190.6
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.