CID 116896

70833-47-5

Structural Information

Molecular Formula
C21H17ClN4O4S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O
InChI
InChI=1S/C21H17ClN4O4S/c1-12-6-5-9-16(22)19(12)26-21(27)18(13(2)25-26)24-23-17-11-10-14-7-3-4-8-15(14)20(17)31(28,29)30/h3-11,18H,1-2H3,(H,28,29,30)
InChIKey
KGIUUGAGFHWHRX-UHFFFAOYSA-N
Compound name
2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.06592 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07320 205.9
[M+Na]+ 479.05514 220.4
[M+NH4]+ 474.09974 211.9
[M+K]+ 495.02908 212.9
[M-H]- 455.05864 211.1
[M+Na-2H]- 477.04059 213.3
[M]+ 456.06537 210.1
[M]- 456.06647 210.1
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.