CID 49777598

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

Structural Information

Molecular Formula
C24H19ClFNO5
SMILES
CC1=CC=CC=C1OC2C(N(C2=O)C3=CC(=C(C=C3)Cl)F)C4=CC=C(C=C4)OCC(=O)O
InChI
InChI=1S/C24H19ClFNO5/c1-14-4-2-3-5-20(14)32-23-22(15-6-9-17(10-7-15)31-13-21(28)29)27(24(23)30)16-8-11-18(25)19(26)12-16/h2-12,22-23H,13H2,1H3,(H,28,29)
InChIKey
UMANGUPBZKJLCW-UHFFFAOYSA-N
Compound name
2-[4-[1-(4-chloro-3-fluorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.09357 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.10085 200.1
[M+Na]+ 478.08279 207.8
[M-H]- 454.08629 208.5
[M+NH4]+ 473.12739 201.2
[M+K]+ 494.05673 205.0
[M+H-H2O]+ 438.09083 183.3
[M+HCOO]- 500.09177 212.2
[M+CH3COO]- 514.10742 232.6
[M+Na-2H]- 476.06824 197.5
[M]+ 455.09302 213.1
[M]- 455.09412 213.1
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.