CID 139022440

2344685-51-2

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

COC(=O)C#CC1(CCCC1)N

InChI

InChI=1S/C9H13NO2/c1-12-8(11)4-7-9(10)5-2-3-6-9/h2-3,5-6,10H2,1H3

InChIKey

BHXDOYRKGZJBDS-UHFFFAOYSA-N

Compound name

methyl 3-(1-aminocyclopentyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 167.09464 Da
Monoisotopic Mass: 0.7
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]+	168.10192	137.6
[M+Na]+	190.08386	145.5
[M+NH4]+	185.12846	142.8
[M+K]+	206.05780	137.8
[M-H]-	166.08736	130.1
[M+Na-2H]-	188.06931	139.3
[M]+	167.09409	135.5
[M]-	167.09519	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe