CID 165360942

Dtxsid901341034

Structural Information

Molecular Formula
C20H15N5O7S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-5-3-2-4-6-12)21-22-19-14-8-7-13(25(28)29)9-15(14)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)
InChIKey
GMXRXRDFZDZIHS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0692 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07648 203.4
[M+Na]+ 492.05842 210.9
[M-H]- 468.06192 212.2
[M+NH4]+ 487.10302 209.2
[M+K]+ 508.03236 201.4
[M+H-H2O]+ 452.06646 198.2
[M+HCOO]- 514.06740 221.8
[M+CH3COO]- 528.08305 227.4
[M+Na-2H]- 490.04387 211.9
[M]+ 469.06865 206.6
[M]- 469.06975 206.6
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.