CID 3013292

Chembl241947

Structural Information

Molecular Formula
C22H17BrN2O2
SMILES
C1=CC=C(C=C1)CC2=NC3=C(O2)C=CC(=C3)NC(=O)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H17BrN2O2/c23-17-8-6-16(7-9-17)12-21(26)24-18-10-11-20-19(14-18)25-22(27-20)13-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,26)
InChIKey
TUVSGPSQRFIJLR-UHFFFAOYSA-N
Compound name
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(4-bromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.04733 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05461 195.0
[M+Na]+ 443.03655 205.4
[M-H]- 419.04005 207.3
[M+NH4]+ 438.08115 208.4
[M+K]+ 459.01049 193.7
[M+H-H2O]+ 403.04459 192.0
[M+HCOO]- 465.04553 215.4
[M+CH3COO]- 479.06118 207.1
[M+Na-2H]- 441.02200 200.1
[M]+ 420.04678 216.2
[M]- 420.04788 216.2
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.