CID 9655805

477733-00-9

Structural Information

Molecular Formula
C32H28ClN5O4S
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C32H28ClN5O4S/c1-2-20-42-29-16-10-23(11-17-29)31-25(22-38(36-31)28-6-4-3-5-7-28)21-34-35-32(39)24-8-14-27(15-9-24)37-43(40,41)30-18-12-26(33)13-19-30/h3-19,21-22,37H,2,20H2,1H3,(H,35,39)/b34-21+
InChIKey
SIVASTVSXALKCQ-KEIPNQJHSA-N
Compound name
4-[(4-chlorophenyl)sulfonylamino]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.155 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.16228 245.7
[M+Na]+ 636.14422 251.0
[M-H]- 612.14772 259.9
[M+NH4]+ 631.18882 246.8
[M+K]+ 652.11816 243.1
[M+H-H2O]+ 596.15226 232.9
[M+HCOO]- 658.15320 259.4
[M+CH3COO]- 672.16885 251.3
[M+Na-2H]- 634.12967 246.8
[M]+ 613.15445 252.3
[M]- 613.15555 252.3
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.