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 181.5
[M+Na]+ 381.06280 190.9
[M-H]- 357.06630 191.2
[M+NH4]+ 376.10740 193.7
[M+K]+ 397.03674 186.3
[M+H-H2O]+ 341.07084 172.3
[M+HCOO]- 403.07178 201.7
[M+CH3COO]- 417.08743 215.5
[M+Na-2H]- 379.04825 184.8
[M]+ 358.07303 185.5
[M]- 358.07413 185.5
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

patents stripe