CID 469521

4-[(3s,4s)-3-acetoxy-2-oxo-4-phenyl-azetidin-1-yl]benzoic acid

Structural Information

Molecular Formula
C18H15NO5
SMILES
CC(=O)O[C@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO5/c1-11(20)24-16-15(12-5-3-2-4-6-12)19(17(16)21)14-9-7-13(8-10-14)18(22)23/h2-10,15-16H,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKey
XGVULLCDEDXMIB-HOTGVXAUSA-N
Compound name
4-[(3S,4S)-3-acetyloxy-2-oxo-4-phenylazetidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09503 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 171.7
[M+Na]+ 348.08425 177.3
[M-H]- 324.08775 178.6
[M+NH4]+ 343.12885 176.8
[M+K]+ 364.05819 177.6
[M+H-H2O]+ 308.09229 157.1
[M+HCOO]- 370.09323 189.3
[M+CH3COO]- 384.10888 209.1
[M+Na-2H]- 346.06970 171.6
[M]+ 325.09448 181.5
[M]- 325.09558 181.5
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.