CID 72665

14954-75-7

Structural Information

Molecular Formula
C20H16N4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,18,25H,1H3,(H,27,28,29)
InChIKey
GQCUEANXEKPQGU-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1336
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 196.7
[M+Na]+ 447.07336 209.2
[M+NH4]+ 442.11796 201.7
[M+K]+ 463.04730 203.8
[M-H]- 423.07686 200.9
[M+Na-2H]- 445.05881 203.8
[M]+ 424.08359 199.9
[M]- 424.08469 199.9
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

patents stripe