CID 165360829

Dtxsid001341037

Structural Information

Molecular Formula
C17H15N5O7S
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C
InChI
InChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,20,23H,1-2H3,(H,27,28,29)
InChIKey
HQPAVHHQOYYHIO-UHFFFAOYSA-N
Compound name
4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.07648 194.9
[M+Na]+ 456.05842 202.0
[M-H]- 432.06192 202.8
[M+NH4]+ 451.10302 201.5
[M+K]+ 472.03236 192.9
[M+H-H2O]+ 416.06646 190.1
[M+HCOO]- 478.06740 213.4
[M+CH3COO]- 492.08305 220.7
[M+Na-2H]- 454.04387 200.5
[M]+ 433.06865 196.7
[M]- 433.06975 196.7
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.