CID 57659551

3-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₉NO₅

SMILES

CC(C)(C)OC(=O)N1CC(C1)OCCC(=O)O

InChI

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-8(7-12)16-5-4-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)

InChIKey

XDDIYUUNSUWZJX-UHFFFAOYSA-N

Compound name

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 245.12633 Da
Monoisotopic Mass: 0.3
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]+	246.133606	156.8
[M+Na]+	268.115548	160.4
[M-H]-	244.119054	157.0
[M+NH4]+	263.160153	165.6
[M+K]+	284.089488	163.9
[M+H-H2O]+	228.123590	145.4
[M+HCOO]-	290.124531	172.2
[M+CH3COO]-	304.140181	192.9
[M+Na-2H]-	266.100996	158.0
[M]+	245.12578142	168.1
[M]-	245.12687858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe