CID 15312674

178389-41-8

Structural Information

Molecular Formula

SMILES

COC(=O)C(CC#C)N

InChI

InChI=1S/C6H9NO2/c1-3-4-5(7)6(8)9-2/h1,5H,4,7H2,2H3

InChIKey

GHQXMDDXHKPECL-UHFFFAOYSA-N

Compound name

methyl 2-aminopent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 127.06333 Da
Monoisotopic Mass: -0.2
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]+	128.07061	127.0
[M+Na]+	150.05255	135.6
[M-H]-	126.05605	126.4
[M+NH4]+	145.09715	146.2
[M+K]+	166.02649	135.1
[M+H-H2O]+	110.06059	116.3
[M+HCOO]-	172.06153	144.4
[M+CH3COO]-	186.07718	182.6
[M+Na-2H]-	148.03800	130.2
[M]+	127.06278	121.4
[M]-	127.06388	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe