CID 394041

Nsc697159

Structural Information

Molecular Formula
C26H26Cl4N4O4
SMILES
C1=CC(=C(C=C1Cl)Cl)OCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)COC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H26Cl4N4O4/c27-17-9-11-21(19(29)13-17)35-15-25-33-31-23(37-25)7-5-3-1-2-4-6-8-24-32-34-26(38-24)16-36-22-12-10-18(28)14-20(22)30/h9-14H,1-8,15-16H2
InChIKey
UXZCMLAREIEKQS-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenoxy)methyl]-5-[8-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.0708 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.07808 234.9
[M+Na]+ 621.06002 243.3
[M-H]- 597.06352 239.8
[M+NH4]+ 616.10462 234.9
[M+K]+ 637.03396 238.3
[M+H-H2O]+ 581.06806 221.4
[M+HCOO]- 643.06900 232.0
[M+CH3COO]- 657.08465 239.5
[M+Na-2H]- 619.04547 228.2
[M]+ 598.07025 247.5
[M]- 598.07135 247.5
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.