CID 138991090

Butyl 2-amino-3-(thiophen-3-yl)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₇NO₂S

SMILES

CCCCOC(=O)C(CC1=CSC=C1)N

InChI

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

InChIKey

XPOMQSPITSDPFU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 227.098 Da
Monoisotopic Mass: 2.1
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	154.2
[M+Na]+	250.087218	159.8
[M-H]-	226.090724	157.0
[M+NH4]+	245.131823	173.9
[M+K]+	266.061158	157.5
[M+H-H2O]+	210.095260	147.8
[M+HCOO]-	272.096201	172.4
[M+CH3COO]-	286.111851	189.5
[M+Na-2H]-	248.072666	152.8
[M]+	227.09745142	156.9
[M]-	227.09854858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe