CID 160820

6359-74-6

Structural Information

Molecular Formula
C16H14N4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O4S/c1-11-15(16(21)20(19-11)13-5-3-2-4-6-13)18-17-12-7-9-14(10-8-12)25(22,23)24/h2-10,15H,1H3,(H,22,23,24)
InChIKey
XLDKMEQHSAZJBZ-UHFFFAOYSA-N
Compound name
4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.07358 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08086 180.6
[M+Na]+ 381.06280 192.2
[M+NH4]+ 376.10740 185.9
[M+K]+ 397.03674 187.0
[M-H]- 357.06630 184.4
[M+Na-2H]- 379.04825 188.5
[M]+ 358.07303 183.5
[M]- 358.07413 183.5
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.