CID 40429402

1-cbz-3-azetidineacetic acid

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

C1C(CN1C(=O)OCC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C13H15NO4/c15-12(16)6-11-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)

InChIKey

LSAPQRPYEJIJAG-UHFFFAOYSA-N

Compound name

2-(1-phenylmethoxycarbonylazetidin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 249.10011 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.107386	154.5
[M+Na]+	272.089328	158.5
[M-H]-	248.092834	157.8
[M+NH4]+	267.133933	162.7
[M+K]+	288.063268	160.0
[M+H-H2O]+	232.097370	141.4
[M+HCOO]-	294.098311	172.3
[M+CH3COO]-	308.113961	192.7
[M+Na-2H]-	270.074776	156.5
[M]+	249.09956142	163.3
[M]-	249.10065858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe