CID 473053

6-benzoyl-3-benzyl-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C21H15NO3
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)OC2=O
InChI
InChI=1S/C21H15NO3/c23-20(16-9-5-2-6-10-16)17-11-12-18-19(13-17)25-21(24)22(18)14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKey
CPDLOZUYPPITNW-UHFFFAOYSA-N
Compound name
6-benzoyl-3-benzyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1052 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11248 176.0
[M+Na]+ 352.09442 186.0
[M-H]- 328.09792 186.9
[M+NH4]+ 347.13902 189.5
[M+K]+ 368.06836 181.3
[M+H-H2O]+ 312.10246 166.7
[M+HCOO]- 374.10340 198.8
[M+CH3COO]- 388.11905 188.3
[M+Na-2H]- 350.07987 180.8
[M]+ 329.10465 180.1
[M]- 329.10575 180.1
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.