CID 406743

Nsc725023

Structural Information

Molecular Formula
C21H15ClF2N4O4
SMILES
CC(=O)N1C(OC(=N1)C2=NN(C=C2OC(=O)C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C21H15ClF2N4O4/c1-11(29)28-21(16-8-5-14(23)9-17(16)24)32-20(26-28)19-18(31-12(2)30)10-27(25-19)15-6-3-13(22)4-7-15/h3-10,21H,1-2H3
InChIKey
YBNKJXPLSFIVTL-UHFFFAOYSA-N
Compound name
[3-[3-acetyl-2-(2,4-difluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-1-(4-chlorophenyl)pyrazol-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.07498 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08226 203.1
[M+Na]+ 483.06420 214.2
[M-H]- 459.06770 210.9
[M+NH4]+ 478.10880 209.2
[M+K]+ 499.03814 208.7
[M+H-H2O]+ 443.07224 190.9
[M+HCOO]- 505.07318 213.7
[M+CH3COO]- 519.08883 212.2
[M+Na-2H]- 481.04965 196.9
[M]+ 460.07443 208.2
[M]- 460.07553 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.