CID 9588504

109193-51-3

Structural Information

Molecular Formula
C19H19ClN8O4S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)/N=C/NN/C=N/NC2=NN=C(S2)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN8O4S2/c1-13(29)25-15-4-8-17(9-5-15)34(30,31)24-12-22-21-11-23-27-19-28-26-18(33-19)10-32-16-6-2-14(20)3-7-16/h2-9,11-12H,10H2,1H3,(H,21,23)(H,22,24)(H,25,29)(H,27,28)
InChIKey
YCDXBFKYBUQROS-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[2-[(E)-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazinylidene]methyl]hydrazinyl]methylideneamino]sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.07318 213.6
[M+Na]+ 545.05512 218.5
[M-H]- 521.05862 222.9
[M+NH4]+ 540.09972 219.2
[M+K]+ 561.02906 211.6
[M+H-H2O]+ 505.06316 203.6
[M+HCOO]- 567.06410 228.5
[M+CH3COO]- 581.07975 251.5
[M+Na-2H]- 543.04057 220.4
[M]+ 522.06535 219.6
[M]- 522.06645 219.6
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.