CID 10002654

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

Structural Information

Molecular Formula
C22H12ClF2NO4
SMILES
C1=CC(=CC=C1C(=O)CN2C3=C(C=C(C=C3)C(=O)C4=C(C=CC(=C4)F)F)OC2=O)Cl
InChI
InChI=1S/C22H12ClF2NO4/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
NEAFICJQFMBPDS-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenyl)-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

427.0423 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.04958 195.8
[M+Na]+ 450.03152 208.5
[M-H]- 426.03502 204.8
[M+NH4]+ 445.07612 206.7
[M+K]+ 466.00546 202.1
[M+H-H2O]+ 410.03956 185.3
[M+HCOO]- 472.04050 210.8
[M+CH3COO]- 486.05615 206.8
[M+Na-2H]- 448.01697 195.3
[M]+ 427.04175 202.3
[M]- 427.04285 202.3
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.