CID 317557

Trans-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

C1CC(C1C(=O)O)NC(=O)OCC2=CC=CC=C2

InChI

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

InChIKey

ZNRUEEQIUVKKBL-UHFFFAOYSA-N

Compound name

2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 249.10011 Da
Monoisotopic Mass: 2.1
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	155.2
[M+Na]+	272.089328	158.1
[M-H]-	248.092834	159.8
[M+NH4]+	267.133933	164.2
[M+K]+	288.063268	159.8
[M+H-H2O]+	232.097370	142.2
[M+HCOO]-	294.098311	175.1
[M+CH3COO]-	308.113961	195.1
[M+Na-2H]-	270.074776	157.3
[M]+	249.09956142	162.7
[M]-	249.10065858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe