CID 57415849

1143525-35-2

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

CC1(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)

InChIKey

YLHQFJUQCHLXKT-UHFFFAOYSA-N

Compound name

3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 249.10011 Da
Monoisotopic Mass: 1.3
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	156.4
[M+Na]+	272.089328	161.4
[M-H]-	248.092834	160.2
[M+NH4]+	267.133933	166.7
[M+K]+	288.063268	163.0
[M+H-H2O]+	232.097370	144.6
[M+HCOO]-	294.098311	174.2
[M+CH3COO]-	308.113961	192.3
[M+Na-2H]-	270.074776	159.5
[M]+	249.09956142	165.6
[M]-	249.10065858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe