CID 110809

6232-55-9

Structural Information

Molecular Formula
C17H16N4O5S
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)O)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H16N4O5S/c1-10-8-13(16(22)14(9-10)27(24,25)26)18-19-15-11(2)20-21(17(15)23)12-6-4-3-5-7-12/h3-9,15,22H,1-2H3,(H,24,25,26)
InChIKey
ZRYHFPGXPXSNJZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methyl-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.08414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09142 189.0
[M+Na]+ 411.07336 198.6
[M-H]- 387.07686 197.9
[M+NH4]+ 406.11796 199.7
[M+K]+ 427.04730 193.9
[M+H-H2O]+ 371.08140 180.3
[M+HCOO]- 433.08234 207.4
[M+CH3COO]- 447.09799 221.2
[M+Na-2H]- 409.05881 190.5
[M]+ 388.08359 193.8
[M]- 388.08469 193.8
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.