CID 49777596

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

Structural Information

Molecular Formula
C23H17ClFNO4
SMILES
C1=CC=C(C=C1)C2C(N(C2=O)C3=CC(=C(C=C3)Cl)F)C4=CC=C(C=C4)OCC(=O)O
InChI
InChI=1S/C23H17ClFNO4/c24-18-11-8-16(12-19(18)25)26-22(21(23(26)29)14-4-2-1-3-5-14)15-6-9-17(10-7-15)30-13-20(27)28/h1-12,21-22H,13H2,(H,27,28)
InChIKey
JZDUOUXOBSHJLK-UHFFFAOYSA-N
Compound name
2-[4-[1-(4-chloro-3-fluorophenyl)-4-oxo-3-phenylazetidin-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.083 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.09028 192.9
[M+Na]+ 448.07222 200.6
[M-H]- 424.07572 201.1
[M+NH4]+ 443.11682 195.0
[M+K]+ 464.04616 196.9
[M+H-H2O]+ 408.08026 176.4
[M+HCOO]- 470.08120 205.2
[M+CH3COO]- 484.09685 226.4
[M+Na-2H]- 446.05767 191.4
[M]+ 425.08245 203.8
[M]- 425.08355 203.8
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.