CID 3016581

50978-79-5

Structural Information

Molecular Formula
C18H17ClN4O4S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)O)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C18H17ClN4O4S/c1-3-28(26,27)14-7-8-16(24)15(10-14)20-21-17-11(2)22-23(18(17)25)13-6-4-5-12(19)9-13/h4-10,17,24H,3H2,1-2H3
InChIKey
ZPRGZCDOVOUNJZ-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-4-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06592 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.073196 198.4
[M+Na]+ 443.055138 208.9
[M-H]- 419.058644 208.4
[M+NH4]+ 438.099743 209.5
[M+K]+ 459.029078 202.8
[M+H-H2O]+ 403.063180 189.8
[M+HCOO]- 465.064121 213.1
[M+CH3COO]- 479.079771 227.4
[M+Na-2H]- 441.040586 198.8
[M]+ 420.06537142 206.0
[M]- 420.06646858 206.0
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.