CID 3075167

172701-70-1

Structural Information

Molecular Formula
C29H28ClN9O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=NN=C(O2)C3=NN(C(=C3OC)N=NC4=CC=C(C=C4)N(C)C)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C29H28ClN9O5S/c1-18(40)32-20-10-14-24(15-11-20)45(41,42)31-17-25-34-36-29(44-25)26-27(43-4)28(39(37-26)23-7-5-6-19(30)16-23)35-33-21-8-12-22(13-9-21)38(2)3/h5-16,31H,17H2,1-4H3,(H,32,40)
InChIKey
DPGUIIJVDXEYJA-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]diazenyl]-4-methoxypyrazol-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

649.1623 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.16958 252.2
[M+Na]+ 672.15152 259.2
[M-H]- 648.15502 270.0
[M+NH4]+ 667.19612 251.2
[M+K]+ 688.12546 256.0
[M+H-H2O]+ 632.15956 240.0
[M+HCOO]- 694.16050 269.5
[M+CH3COO]- 708.17615 279.0
[M+Na-2H]- 670.13697 254.2
[M]+ 649.16175 265.1
[M]- 649.16285 265.1
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.