CID 3013304

Chembl241950

Structural Information

Molecular Formula
C22H16BrClN2O2
SMILES
C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)NC(=O)CC4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C22H16BrClN2O2/c23-16-5-1-14(2-6-16)11-21(27)25-18-9-10-20-19(13-18)26-22(28-20)12-15-3-7-17(24)8-4-15/h1-10,13H,11-12H2,(H,25,27)
InChIKey
MDZDTCSCWHFMIR-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.00836 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01564 201.7
[M+Na]+ 476.99758 214.0
[M-H]- 453.00108 214.1
[M+NH4]+ 472.04218 215.0
[M+K]+ 492.97152 200.7
[M+H-H2O]+ 437.00562 199.1
[M+HCOO]- 499.00656 217.6
[M+CH3COO]- 513.02221 213.7
[M+Na-2H]- 474.98303 205.7
[M]+ 454.00781 225.6
[M]- 454.00891 225.6
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

No patent data available for this compound.