CID 394059

Nsc697177

Structural Information

Molecular Formula
C26H30Cl2N6O2S2
SMILES
C1=CC(=CC=C1NCN2C(=S)OC(=N2)CCCCCCCCC3=NN(C(=S)O3)CNC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H30Cl2N6O2S2/c27-19-9-13-21(14-10-19)29-17-33-25(37)35-23(31-33)7-5-3-1-2-4-6-8-24-32-34(26(38)36-24)18-30-22-15-11-20(28)12-16-22/h9-16,29-30H,1-8,17-18H2
InChIKey
IUKKVKUJPCDFQA-UHFFFAOYSA-N
Compound name
3-[(4-chloroanilino)methyl]-5-[8-[4-[(4-chloroanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1249 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.13218 238.0
[M+Na]+ 615.11412 248.5
[M-H]- 591.11762 247.6
[M+NH4]+ 610.15872 239.8
[M+K]+ 631.08806 239.5
[M+H-H2O]+ 575.12216 229.1
[M+HCOO]- 637.12310 240.7
[M+CH3COO]- 651.13875 244.3
[M+Na-2H]- 613.09957 232.4
[M]+ 592.12435 249.8
[M]- 592.12545 249.8
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.