CID 49768118

Schembl4661638

Structural Information

Molecular Formula
C18H16BrClN2O3
SMILES
CCC1C(=O)NN=C(O1)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C18H16BrClN2O3/c1-2-15-18(23)22-21-17(25-15)9-11-6-7-14(20)16(8-11)24-13-5-3-4-12(19)10-13/h3-8,10,15H,2,9H2,1H3,(H,22,23)
InChIKey
VZCZDWVTOBTDBT-UHFFFAOYSA-N
Compound name
2-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-6-ethyl-4H-1,3,4-oxadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.00327 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01055 187.6
[M+Na]+ 444.99249 198.9
[M-H]- 420.99599 196.1
[M+NH4]+ 440.03709 198.0
[M+K]+ 460.96643 185.9
[M+H-H2O]+ 405.00053 184.6
[M+HCOO]- 467.00147 197.9
[M+CH3COO]- 481.01712 198.8
[M+Na-2H]- 442.97794 190.9
[M]+ 422.00272 208.4
[M]- 422.00382 208.4
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

No patent data available for this compound.