CID 44829117

3-hydroxymethyl-azetidine-1-carboxylic acid benzyl ester

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2

InChIKey

BUUQZVRTLWYKDL-UHFFFAOYSA-N

Compound name

benzyl 3-(hydroxymethyl)azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 221.1052 Da
Monoisotopic Mass: 1.0
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]+	222.112476	147.0
[M+Na]+	244.094418	151.8
[M-H]-	220.097924	150.4
[M+NH4]+	239.139023	156.6
[M+K]+	260.068358	152.9
[M+H-H2O]+	204.102460	134.3
[M+HCOO]-	266.103401	165.8
[M+CH3COO]-	280.119051	187.7
[M+Na-2H]-	242.079866	150.8
[M]+	221.10465142	155.4
[M]-	221.10574858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe