CID 45789216

1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3

InChIKey

BESFCRTTXQYNBW-UHFFFAOYSA-N

Compound name

tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 674
Patents: 194.10553 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]+	195.11281	141.2
[M+Na]+	217.09475	148.0
[M-H]-	193.09825	143.2
[M+NH4]+	212.13935	152.0
[M+K]+	233.06869	151.4
[M+H-H2O]+	177.10279	124.5
[M+HCOO]-	239.10373	156.1
[M+CH3COO]-	253.11938	197.7
[M+Na-2H]-	215.08020	144.7
[M]+	194.10498	144.6
[M]-	194.10608	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe