CID 3013301

785836-69-3

Structural Information

Molecular Formula
C21H14BrClN2O2
SMILES
C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C21H14BrClN2O2/c22-15-5-3-14(4-6-15)21(26)24-17-9-10-19-18(12-17)25-20(27-19)11-13-1-7-16(23)8-2-13/h1-10,12H,11H2,(H,24,26)
InChIKey
JDHDIKNVYUFHKK-UHFFFAOYSA-N
Compound name
4-bromo-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

439.9927 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.99998 197.1
[M+Na]+ 462.98192 209.8
[M-H]- 438.98542 209.7
[M+NH4]+ 458.02652 211.0
[M+K]+ 478.95586 196.8
[M+H-H2O]+ 422.98996 194.7
[M+HCOO]- 484.99090 213.4
[M+CH3COO]- 499.00655 209.6
[M+Na-2H]- 460.96737 201.6
[M]+ 439.99215 220.7
[M]- 439.99325 220.7
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

No patent data available for this compound.