CID 49768117

Schembl4370221

Structural Information

Molecular Formula
C18H16BrClN2O3
SMILES
CC1(C(=O)NN=C(O1)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br)C
InChI
InChI=1S/C18H16BrClN2O3/c1-18(2)17(23)22-21-16(25-18)9-11-6-7-14(20)15(8-11)24-13-5-3-4-12(19)10-13/h3-8,10H,9H2,1-2H3,(H,22,23)
InChIKey
UVUXFUFDQXBFTI-UHFFFAOYSA-N
Compound name
2-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-6,6-dimethyl-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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01055 184.6
[M+Na]+ 444.99249 197.0
[M-H]- 420.99599 193.7
[M+NH4]+ 440.03709 197.1
[M+K]+ 460.96643 184.4
[M+H-H2O]+ 405.00053 182.3
[M+HCOO]- 467.00147 195.2
[M+CH3COO]- 481.01712 196.5
[M+Na-2H]- 442.97794 189.4
[M]+ 422.00272 206.1
[M]- 422.00382 206.1
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.