CID 394037

Nsc697155

Structural Information

Molecular Formula
C26H28Cl2N4O4
SMILES
C1=CC(=CC=C1OCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)COC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H28Cl2N4O4/c27-19-9-13-21(14-10-19)33-17-25-31-29-23(35-25)7-5-3-1-2-4-6-8-24-30-32-26(36-24)18-34-22-15-11-20(28)12-16-22/h9-16H,1-8,17-18H2
InChIKey
NTIBDBJUJUEXAM-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenoxy)methyl]-5-[8-[5-[(4-chlorophenoxy)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

530.14874 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.15602 224.6
[M+Na]+ 553.13796 232.6
[M-H]- 529.14146 232.4
[M+NH4]+ 548.18256 226.5
[M+K]+ 569.11190 227.1
[M+H-H2O]+ 513.14600 211.2
[M+HCOO]- 575.14694 233.1
[M+CH3COO]- 589.16259 231.5
[M+Na-2H]- 551.12341 221.7
[M]+ 530.14819 237.9
[M]- 530.14929 237.9
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.