CID 125449367

Tert-butyl 3-[(ethenylsulfanyl)methyl]azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₉NO₂S

SMILES

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

InChI

InChI=1S/C11H19NO2S/c1-5-15-8-9-6-12(7-9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3

InChIKey

FVDFTMYMIACAHU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.11365 Da
Monoisotopic Mass: 2.3
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]+	230.120926	152.1
[M+Na]+	252.102868	156.3
[M-H]-	228.106374	153.6
[M+NH4]+	247.147473	163.0
[M+K]+	268.076808	157.5
[M+H-H2O]+	212.110910	140.3
[M+HCOO]-	274.111851	164.1
[M+CH3COO]-	288.127501	192.2
[M+Na-2H]-	250.088316	151.6
[M]+	229.11310142	163.6
[M]-	229.11419858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.