CID 43798

61822-39-7

Structural Information

Molecular Formula

C₉H₁₇N

SMILES

CCC#CC(CC)(CC)N

InChI

InChI=1S/C9H17N/c1-4-7-8-9(10,5-2)6-3/h4-6,10H2,1-3H3

InChIKey

WKQSHYNMYBWBSE-UHFFFAOYSA-N

Compound name

3-ethylhept-4-yn-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 139.1361 Da
Monoisotopic Mass: 2.0
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]+	140.14338	135.7
[M+Na]+	162.12532	143.9
[M-H]-	138.12882	135.0
[M+NH4]+	157.16992	155.1
[M+K]+	178.09926	142.1
[M+H-H2O]+	122.13336	125.5
[M+HCOO]-	184.13430	152.1
[M+CH3COO]-	198.14995	186.2
[M+Na-2H]-	160.11077	140.2
[M]+	139.13555	129.9
[M]-	139.13665	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe