CID 3075168

172701-71-2

Structural Information

Molecular Formula
C27H23ClN8O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=NN=C(O2)C3=NN(C(=C3OC)N=NC4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H23ClN8O5S/c1-17(37)30-19-11-13-22(14-12-19)42(38,39)29-16-23-32-34-27(41-23)24-25(40-2)26(33-31-20-8-4-3-5-9-20)36(35-24)21-10-6-7-18(28)15-21/h3-15,29H,16H2,1-2H3,(H,30,37)
InChIKey
DQEZTJAPPXLFPL-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-4-methoxy-5-phenyldiazenylpyrazol-3-yl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.12006 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.12734 240.2
[M+Na]+ 629.10928 248.5
[M-H]- 605.11278 256.7
[M+NH4]+ 624.15388 240.6
[M+K]+ 645.08322 244.0
[M+H-H2O]+ 589.11732 228.4
[M+HCOO]- 651.11826 257.0
[M+CH3COO]- 665.13391 247.7
[M+Na-2H]- 627.09473 242.9
[M]+ 606.11951 251.6
[M]- 606.12061 251.6
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.