CID 3078022

136687-74-6

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]+ 302.057846 160.0
[M+Na]+ 324.039788 168.3
[M-H]- 300.043294 167.0
[M+NH4]+ 319.084393 167.6
[M+K]+ 340.013728 165.7
[M+H-H2O]+ 284.047830 147.1
[M+HCOO]- 346.048771 174.7
[M+CH3COO]- 360.064421 203.0
[M+Na-2H]- 322.025236 162.0
[M]+ 301.05002142 170.1
[M]- 301.05111858 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.