CID 83226124

Tert-butyl 2-amino-3-(thiophen-2-yl)propanoate

Structural Information

Molecular Formula

C₁₁H₁₇NO₂S

SMILES

CC(C)(C)OC(=O)C(CC1=CC=CS1)N

InChI

InChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9(12)7-8-5-4-6-15-8/h4-6,9H,7,12H2,1-3H3

InChIKey

LDKDSVZOQMGQLG-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-3-thiophen-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 227.098 Da
Monoisotopic Mass: 1.9
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]+	228.105276	154.6
[M+Na]+	250.087218	160.6
[M-H]-	226.090724	157.8
[M+NH4]+	245.131823	174.5
[M+K]+	266.061158	158.9
[M+H-H2O]+	210.095260	149.0
[M+HCOO]-	272.096201	171.3
[M+CH3COO]-	286.111851	189.2
[M+Na-2H]-	248.072666	154.1
[M]+	227.09745142	156.7
[M]-	227.09854858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe