CID 61391

Dtxsid70884910

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

657
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

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Patent stripe

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