CID 110314

68444-07-5

Structural Information

Molecular Formula
C23H18ClN5O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)S(=O)(=O)O)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H18ClN5O5S/c1-14-21(23(31)29(28-14)19-10-6-5-9-17(19)24)27-26-18-13-16(11-12-20(18)35(32,33)34)25-22(30)15-7-3-2-4-8-15/h2-13,21H,1H3,(H,25,30)(H,32,33,34)
InChIKey
PPWRZQSDDQHZLJ-UHFFFAOYSA-N
Compound name
4-benzamido-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.07172 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.07900 219.3
[M+Na]+ 534.06094 227.3
[M-H]- 510.06444 232.0
[M+NH4]+ 529.10554 225.4
[M+K]+ 550.03488 221.3
[M+H-H2O]+ 494.06898 209.1
[M+HCOO]- 556.06992 234.0
[M+CH3COO]- 570.08557 245.3
[M+Na-2H]- 532.04639 220.7
[M]+ 511.07117 225.6
[M]- 511.07227 225.6
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.