CID 44146459

72749-62-3

Structural Information

Molecular Formula
C17H16N4O5S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)OS(=O)(=S)O)OC)C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O5S2/c1-11-16(17(22)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(10-15(14)25-2)26-28(23,24)27/h3-10,16H,1-2H3,(H,23,24,27)
InChIKey
PZQZGBKENCZWHR-UHFFFAOYSA-N
Compound name
4-[(4-hydroxysulfonothioyloxy-2-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06348 196.3
[M+Na]+ 443.04542 205.4
[M-H]- 419.04892 205.4
[M+NH4]+ 438.09002 206.3
[M+K]+ 459.01936 199.8
[M+H-H2O]+ 403.05346 187.7
[M+HCOO]- 465.05440 210.8
[M+CH3COO]- 479.07005 225.8
[M+Na-2H]- 441.03087 197.8
[M]+ 420.05565 203.1
[M]- 420.05675 203.1
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.