CID 11730657

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

Structural Information

Molecular Formula
C22H12BrClFNO4
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2Cl)N(C(=O)O3)CC(=O)C4=CC=C(C=C4)Br)F
InChI
InChI=1S/C22H12BrClFNO4/c23-13-7-5-12(6-8-13)19(27)11-26-18-10-16(24)15(9-20(18)30-22(26)29)21(28)14-3-1-2-4-17(14)25/h1-10H,11H2
InChIKey
TWVBYOTUADMEEY-UHFFFAOYSA-N
Compound name
3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-6-(2-fluorobenzoyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.96222 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.96950 204.4
[M+Na]+ 509.95144 218.9
[M-H]- 485.95494 216.7
[M+NH4]+ 504.99604 216.9
[M+K]+ 525.92538 206.4
[M+H-H2O]+ 469.95948 201.8
[M+HCOO]- 531.96042 218.2
[M+CH3COO]- 545.97607 216.8
[M+Na-2H]- 507.93689 205.2
[M]+ 486.96167 229.7
[M]- 486.96277 229.7
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.