CID 3075160

172701-63-2

Structural Information

Molecular Formula
C26H20ClN9O6S2
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+](=O)[O-])C5=CC(=CC=C5)Cl
InChI
InChI=1S/C26H20ClN9O6S2/c1-15(37)28-17-8-12-21(13-9-17)44(40,41)34-26-32-31-25(43-26)22-23(42-2)24(35(33-22)20-5-3-4-16(27)14-20)30-29-18-6-10-19(11-7-18)36(38)39/h3-14H,1-2H3,(H,28,37)(H,32,34)
InChIKey
NNJUWCZZCXGEOF-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-4-methoxy-5-[(4-nitrophenyl)diazenyl]pyrazol-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

653.06665 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.07393 234.5
[M+Na]+ 676.05587 246.7
[M+NH4]+ 671.10047 237.0
[M+K]+ 692.02981 244.2
[M-H]- 652.05937 243.2
[M+Na-2H]- 674.04132 245.6
[M]+ 653.06610 239.3
[M]- 653.06720 239.3
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.