CID 19959470

Tert-butyl n-allylglycinate

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CC(C)(C)OC(=O)CNCC=C

InChI

InChI=1S/C9H17NO2/c1-5-6-10-7-8(11)12-9(2,3)4/h5,10H,1,6-7H2,2-4H3

InChIKey

OWIAOVJYDJHXCP-UHFFFAOYSA-N

Compound name

tert-butyl 2-(prop-2-enylamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 171.12593 Da
Monoisotopic Mass: 1.3
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]+	172.13321	140.3
[M+Na]+	194.11515	146.4
[M-H]-	170.11865	140.5
[M+NH4]+	189.15975	160.7
[M+K]+	210.08909	145.9
[M+H-H2O]+	154.12319	135.6
[M+HCOO]-	216.12413	162.5
[M+CH3COO]-	230.13978	182.9
[M+Na-2H]-	192.10060	145.5
[M]+	171.12538	142.1
[M]-	171.12648	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe