CID 21391884

124618-81-1

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

CCC#CCCN

InChI

InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2,5-7H2,1H3

InChIKey

BOSJIPJDUDDZAA-UHFFFAOYSA-N

Compound name

hex-3-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 97.08915 Da
Monoisotopic Mass: 0.8
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]+	98.096426	120.3
[M+Na]+	120.07837	129.3
[M-H]-	96.081874	119.8
[M+NH4]+	115.12297	141.0
[M+K]+	136.05231	127.7
[M+H-H2O]+	80.086410	110.1
[M+HCOO]-	142.08735	139.0
[M+CH3COO]-	156.10300	177.8
[M+Na-2H]-	118.06382	126.1
[M]+	97.088601	114.0
[M]-	97.089699	114.0

Literature stripe

literature stripe

Patent stripe

patents stripe