CID 3046207

4-heptanamine, 4-ethynyl-, hydrochloride

Structural Information

Molecular Formula

C₉H₁₇N

SMILES

CCCC(CCC)(C#C)N

InChI

InChI=1S/C9H17N/c1-4-7-9(10,6-3)8-5-2/h3H,4-5,7-8,10H2,1-2H3

InChIKey

OOTFUIFRKQZJBL-UHFFFAOYSA-N

Compound name

4-ethynylheptan-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 139.1361 Da
Monoisotopic Mass: 1.8
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]+	140.14338	135.1
[M+Na]+	162.12532	143.1
[M-H]-	138.12882	134.3
[M+NH4]+	157.16992	154.2
[M+K]+	178.09926	141.2
[M+H-H2O]+	122.13336	124.8
[M+HCOO]-	184.13430	151.4
[M+CH3COO]-	198.14995	187.4
[M+Na-2H]-	160.11077	139.6
[M]+	139.13555	129.4
[M]-	139.13665	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe