CID 49768116

Schembl4376596

Structural Information

Molecular Formula
C17H12BrCl2FN2O3
SMILES
CC1C(=O)NN=C(O1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)Br)Cl)F
InChI
InChI=1S/C17H12BrCl2FN2O3/c1-8-17(24)23-22-14(25-8)4-9-2-3-13(20)16(15(9)21)26-12-6-10(18)5-11(19)7-12/h2-3,5-8H,4H2,1H3,(H,23,24)
InChIKey
YKIMRVSRLTWLTA-UHFFFAOYSA-N
Compound name
2-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-6-methyl-4H-1,3,4-oxadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

459.93924 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.94652 190.1
[M+Na]+ 482.92846 204.0
[M-H]- 458.93196 197.4
[M+NH4]+ 477.97306 200.1
[M+K]+ 498.90240 189.9
[M+H-H2O]+ 442.93650 187.0
[M+HCOO]- 504.93744 194.9
[M+CH3COO]- 518.95309 201.1
[M+Na-2H]- 480.91391 191.5
[M]+ 459.93869 211.4
[M]- 459.93979 211.4
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

patents stripe