CID 49777601

{4-[1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)-4-oxoazetidin-2-yl]phenoxy}acetic acid

Structural Information

Molecular Formula
C23H16Cl2FNO5
SMILES
C1=CC(=CC=C1C2C(C(=O)N2C3=CC(=C(C=C3)Cl)F)OC4=CC=C(C=C4)Cl)OCC(=O)O
InChI
InChI=1S/C23H16Cl2FNO5/c24-14-3-8-17(9-4-14)32-22-21(13-1-6-16(7-2-13)31-12-20(28)29)27(23(22)30)15-5-10-18(25)19(26)11-15/h1-11,21-22H,12H2,(H,28,29)
InChIKey
BINAFDUVMOXGPR-UHFFFAOYSA-N
Compound name
2-[4-[1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)-4-oxoazetidin-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.03897 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.04625 196.1
[M+Na]+ 498.02819 204.9
[M-H]- 474.03169 203.9
[M+NH4]+ 493.07279 197.3
[M+K]+ 514.00213 201.3
[M+H-H2O]+ 458.03623 180.4
[M+HCOO]- 520.03717 204.0
[M+CH3COO]- 534.05282 233.3
[M+Na-2H]- 496.01364 194.0
[M]+ 475.03842 210.3
[M]- 475.03952 210.3
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.