CID 76710

3234-64-8

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CCC(CC)(C#C)N

InChI

InChI=1S/C7H13N/c1-4-7(8,5-2)6-3/h1H,5-6,8H2,2-3H3

InChIKey

WHNOKDNCUNZBLW-UHFFFAOYSA-N

Compound name

3-ethylpent-1-yn-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 379
Patents: 111.1048 Da
Monoisotopic Mass: 1.0
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]+	112.11208	127.2
[M+Na]+	134.09402	135.9
[M-H]-	110.09752	126.7
[M+NH4]+	129.13862	147.3
[M+K]+	150.06796	134.5
[M+H-H2O]+	94.102060	117.2
[M+HCOO]-	156.10300	144.0
[M+CH3COO]-	170.11865	182.0
[M+Na-2H]-	132.07947	132.6
[M]+	111.10425	120.8
[M]-	111.10535	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe