CID 3075158

172701-61-0

Structural Information

Molecular Formula
C28H26ClN9O4S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)C3=NN(C(=C3OC)N=NC4=CC=C(C=C4)N(C)C)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C28H26ClN9O4S2/c1-17(39)30-19-10-14-23(15-11-19)44(40,41)36-28-34-33-27(43-28)24-25(42-4)26(38(35-24)22-7-5-6-18(29)16-22)32-31-20-8-12-21(13-9-20)37(2)3/h5-16H,1-4H3,(H,30,39)(H,34,36)
InChIKey
FAXXSJLSCXXYFA-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]diazenyl]-4-methoxypyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.1238 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.13108 248.8
[M+Na]+ 674.11302 256.8
[M-H]- 650.11652 265.4
[M+NH4]+ 669.15762 249.9
[M+K]+ 690.08696 250.9
[M+H-H2O]+ 634.12106 238.5
[M+HCOO]- 696.12200 262.5
[M+CH3COO]- 710.13765 255.5
[M+Na-2H]- 672.09847 251.5
[M]+ 651.12325 260.6
[M]- 651.12435 260.6
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.