CID 109241

Dtxsid70887300

Structural Information

Molecular Formula
C20H16N4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC4=C(C=C(C=C4C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C20H16N4O5S/c1-12-19(22-21-14-5-3-2-4-6-14)20(26)24(23-12)15-8-7-13-9-16(25)11-18(17(13)10-15)30(27,28)29/h2-11,19,25H,1H3,(H,27,28,29)
InChIKey
JKSAMORUXOGBSQ-UHFFFAOYSA-N
Compound name
3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.08414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09142 197.9
[M+Na]+ 447.07336 207.4
[M-H]- 423.07686 207.2
[M+NH4]+ 442.11796 207.7
[M+K]+ 463.04730 202.0
[M+H-H2O]+ 407.08140 188.9
[M+HCOO]- 469.08234 214.9
[M+CH3COO]- 483.09799 228.1
[M+Na-2H]- 445.05881 201.5
[M]+ 424.08359 202.6
[M]- 424.08469 202.6
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.