CID 3078022

2-(3-chloro-2-oxo-4-phenyl-1-azetidinyl)benzoic acid

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
C1=CC=C(C=C1)C2C(C(=O)N2C3=CC=CC=C3C(=O)O)Cl
InChI
InChI=1S/C16H12ClNO3/c17-13-14(10-6-2-1-3-7-10)18(15(13)19)12-9-5-4-8-11(12)16(20)21/h1-9,13-14H,(H,20,21)
InChIKey
CBNAJBCPYRKNIN-UHFFFAOYSA-N
Compound name
2-(3-chloro-2-oxo-4-phenylazetidin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05785 160.0
[M+Na]+ 324.03979 168.3
[M-H]- 300.04329 167.0
[M+NH4]+ 319.08439 167.6
[M+K]+ 340.01373 165.7
[M+H-H2O]+ 284.04783 147.1
[M+HCOO]- 346.04877 174.7
[M+CH3COO]- 360.06442 203.0
[M+Na-2H]- 322.02524 162.0
[M]+ 301.05002 170.1
[M]- 301.05112 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.