CID 16225483

Chembl467187

Structural Information

Molecular Formula
C18H12Cl2FN3O3
SMILES
CC1C(=O)NN=C(O1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F
InChI
InChI=1S/C18H12Cl2FN3O3/c1-9-18(25)24-23-15(26-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7,9H,6H2,1H3,(H,24,25)
InChIKey
YLBKDRAXARKXCP-UHFFFAOYSA-N
Compound name
3-chloro-5-[6-chloro-2-fluoro-3-[(6-methyl-5-oxo-4H-1,3,4-oxadiazin-2-yl)methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

407.024 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03128 186.4
[M+Na]+ 430.01322 199.2
[M-H]- 406.01672 189.2
[M+NH4]+ 425.05782 193.1
[M+K]+ 445.98716 191.1
[M+H-H2O]+ 390.02126 170.2
[M+HCOO]- 452.02220 190.5
[M+CH3COO]- 466.03785 194.1
[M+Na-2H]- 427.99867 185.9
[M]+ 407.02345 184.1
[M]- 407.02455 184.1
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

patents stripe