CID 9588502

109193-33-1

Structural Information

Molecular Formula
C20H21ClN8O4S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)/N=C/NN/C=N/NC2=NN=C(S2)COC3=CC=C(C=C3)Cl)NC(=O)C
InChI
InChI=1S/C20H21ClN8O4S2/c1-13-9-17(7-8-18(13)26-14(2)30)35(31,32)25-12-23-22-11-24-28-20-29-27-19(34-20)10-33-16-5-3-15(21)4-6-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,30)(H,28,29)
InChIKey
MYGIZZGCRFWOKN-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[2-[(E)-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazinylidene]methyl]hydrazinyl]methylideneamino]sulfonyl-2-methylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.08154 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.08882 219.4
[M+Na]+ 559.07076 224.5
[M-H]- 535.07426 228.8
[M+NH4]+ 554.11536 224.6
[M+K]+ 575.04470 217.5
[M+H-H2O]+ 519.07880 209.4
[M+HCOO]- 581.07974 233.8
[M+CH3COO]- 595.09539 255.5
[M+Na-2H]- 557.05621 225.0
[M]+ 536.08099 226.1
[M]- 536.08209 226.1
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.