CID 10917704

2(3h)-benzoxazolone, 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(2,5-difluorobenzoyl)-

Structural Information

Molecular Formula
C22H12BrF2NO4
SMILES
C1=CC(=CC=C1C(=O)CN2C3=C(C=C(C=C3)C(=O)C4=C(C=CC(=C4)F)F)OC2=O)Br
InChI
InChI=1S/C22H12BrF2NO4/c23-14-4-1-12(2-5-14)19(27)11-26-18-8-3-13(9-20(18)30-22(26)29)21(28)16-10-15(24)6-7-17(16)25/h1-10H,11H2
InChIKey
UMEUTDZCSXPSPR-UHFFFAOYSA-N
Compound name
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(2,5-difluorobenzoyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.9918 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.99908 204.0
[M+Na]+ 493.98102 217.5
[M-H]- 469.98452 215.1
[M+NH4]+ 489.02562 216.0
[M+K]+ 509.95496 206.0
[M+H-H2O]+ 453.98906 200.0
[M+HCOO]- 515.99000 221.0
[M+CH3COO]- 530.00565 216.0
[M+Na-2H]- 491.96647 204.3
[M]+ 470.99125 225.9
[M]- 470.99235 225.9
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.