CID 44144661

Dtxsid60888427

Structural Information

Molecular Formula
C19H12Cl2N4O7S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3C=NN(C3=O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C19H12Cl2N4O7S2/c20-12-8-17(33(27,28)29)13(21)7-16(12)25-19(26)15(9-22-25)24-23-14-6-5-10-3-1-2-4-11(10)18(14)34(30,31)32/h1-9,15H,(H,27,28,29)(H,30,31,32)
InChIKey
SKKPEHSXOZHNEX-UHFFFAOYSA-N
Compound name
2-[[1-(2,5-dichloro-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.95245 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.95973 218.7
[M+Na]+ 564.94167 228.9
[M-H]- 540.94517 227.6
[M+NH4]+ 559.98627 225.5
[M+K]+ 580.91561 223.0
[M+H-H2O]+ 524.94971 213.0
[M+HCOO]- 586.95065 220.8
[M+CH3COO]- 600.96630 240.9
[M+Na-2H]- 562.92712 223.4
[M]+ 541.95190 228.4
[M]- 541.95300 228.4
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.