CID 72207789

1363381-76-3

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CC1(CN(C1)C(=O)OC(C)(C)C)C#C

InChI

InChI=1S/C11H17NO2/c1-6-11(5)7-12(8-11)9(13)14-10(2,3)4/h1H,7-8H2,2-5H3

InChIKey

RABXYAIWJAIARE-UHFFFAOYSA-N

Compound name

tert-butyl 3-ethynyl-3-methylazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 195.12593 Da
Monoisotopic Mass: 1.8
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]+	196.133206	142.0
[M+Na]+	218.115148	149.9
[M-H]-	194.118654	143.5
[M+NH4]+	213.159753	154.5
[M+K]+	234.089088	152.2
[M+H-H2O]+	178.123190	127.6
[M+HCOO]-	240.124131	154.6
[M+CH3COO]-	254.139781	194.8
[M+Na-2H]-	216.100596	145.8
[M]+	195.12538142	146.0
[M]-	195.12647858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe