CID 49777597

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

Structural Information

Molecular Formula
C23H17ClFNO5
SMILES
C1=CC=C(C=C1)OC2C(N(C2=O)C3=CC(=C(C=C3)Cl)F)C4=CC=C(C=C4)OCC(=O)O
InChI
InChI=1S/C23H17ClFNO5/c24-18-11-8-15(12-19(18)25)26-21(14-6-9-16(10-7-14)30-13-20(27)28)22(23(26)29)31-17-4-2-1-3-5-17/h1-12,21-22H,13H2,(H,27,28)
InChIKey
BJYRQZPPMHEOFH-UHFFFAOYSA-N
Compound name
2-[4-[1-(4-chloro-3-fluorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.07794 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08522 194.8
[M+Na]+ 464.06716 202.2
[M-H]- 440.07066 203.1
[M+NH4]+ 459.11176 196.2
[M+K]+ 480.04110 199.4
[M+H-H2O]+ 424.07520 178.1
[M+HCOO]- 486.07614 207.3
[M+CH3COO]- 500.09179 228.5
[M+Na-2H]- 462.05261 193.5
[M]+ 441.07739 207.1
[M]- 441.07849 207.1
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.