CID 44577531

Chembl469225

Structural Information

Molecular Formula
C17H14BrClN2O3
SMILES
CC1C(=O)NN=C(O1)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H14BrClN2O3/c1-10-17(22)21-20-16(23-10)8-11-5-6-14(19)15(7-11)24-13-4-2-3-12(18)9-13/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKey
NBFWTNMNGDCSHO-UHFFFAOYSA-N
Compound name
2-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-6-methyl-4H-1,3,4-oxadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

407.98764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.99492 183.1
[M+Na]+ 430.97686 194.9
[M-H]- 406.98036 191.9
[M+NH4]+ 426.02146 194.1
[M+K]+ 446.95080 182.1
[M+H-H2O]+ 390.98490 180.3
[M+HCOO]- 452.98584 193.8
[M+CH3COO]- 467.00149 194.8
[M+Na-2H]- 428.96231 187.0
[M]+ 407.98709 203.7
[M]- 407.98819 203.7
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