CID 135306640

1821397-76-5

Structural Information

Molecular Formula

C₁₂H₁₉NO₅

SMILES

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

InChI

InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-7-12(8-13,5-6-14)9(15)17-4/h6H,5,7-8H2,1-4H3

InChIKey

YAHFAJCISVLFKF-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 3-O-methyl 3-(2-oxoethyl)azetidine-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 257.1263 Da
Monoisotopic Mass: 0.0
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]+	258.133576	158.8
[M+Na]+	280.115518	163.8
[M-H]-	256.119024	160.8
[M+NH4]+	275.160123	170.0
[M+K]+	296.089458	167.5
[M+H-H2O]+	240.123560	149.1
[M+HCOO]-	302.124501	175.7
[M+CH3COO]-	316.140151	196.3
[M+Na-2H]-	278.100966	161.6
[M]+	257.12575142	172.1
[M]-	257.12684858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe