CID 172223

68541-69-5

Structural Information

Molecular Formula
C16H14N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C16H14N4O8S2/c1-9-14(16(22)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(23,24)25)8-13(15(12)21)30(26,27)28/h2-8,19,21H,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
AYWMUFIEZYAPDS-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.0253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03258 200.7
[M+Na]+ 477.01452 208.9
[M+NH4]+ 472.05912 202.1
[M+K]+ 492.98846 206.2
[M-H]- 453.01802 200.6
[M+Na-2H]- 474.99997 204.9
[M]+ 454.02475 202.2
[M]- 454.02585 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.