CID 134818853

2173991-68-7

Structural Information

Molecular Formula

C₁₁H₁₉NO₅

SMILES

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

InChI

InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(6-12,7-13)8(14)16-4/h13H,5-7H2,1-4H3

InChIKey

JFEHNAOCCNHMIM-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 245.12633 Da
Monoisotopic Mass: -0.1
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]+	246.133606	157.5
[M+Na]+	268.115548	162.2
[M-H]-	244.119054	158.3
[M+NH4]+	263.160153	168.5
[M+K]+	284.089488	165.8
[M+H-H2O]+	228.123590	148.0
[M+HCOO]-	290.124531	173.0
[M+CH3COO]-	304.140181	191.8
[M+Na-2H]-	266.100996	160.1
[M]+	245.12578142	169.2
[M]-	245.12687858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe