CID 118905705

Tert-butyl 3-(1-hydroxyprop-2-yn-1-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₇NO₃

SMILES

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

InChI

InChI=1S/C11H17NO3/c1-5-9(13)8-6-12(7-8)10(14)15-11(2,3)4/h1,8-9,13H,6-7H2,2-4H3

InChIKey

XWILFESGBXDUQA-UHFFFAOYSA-N

Compound name

tert-butyl 3-(1-hydroxyprop-2-ynyl)azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 211.12085 Da
Monoisotopic Mass: 0.6
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]+	212.128126	146.7
[M+Na]+	234.110068	152.6
[M-H]-	210.113574	146.3
[M+NH4]+	229.154673	155.9
[M+K]+	250.084008	155.7
[M+H-H2O]+	194.118110	130.8
[M+HCOO]-	256.119051	157.1
[M+CH3COO]-	270.134701	195.5
[M+Na-2H]-	232.095516	147.6
[M]+	211.12030142	149.2
[M]-	211.12139858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe