CID 139008

1-dimethylamino-2-pentyne

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CCC#CCN(C)C

InChI

InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3

InChIKey

XOJYPYPTLZUHAG-UHFFFAOYSA-N

Compound name

N,N-dimethylpent-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 111.1048 Da
Monoisotopic Mass: 1.3
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]+	112.112076	123.2
[M+Na]+	134.094018	131.9
[M-H]-	110.097524	124.3
[M+NH4]+	129.138623	144.3
[M+K]+	150.067958	131.6
[M+H-H2O]+	94.102060	112.5
[M+HCOO]-	156.103001	142.6
[M+CH3COO]-	170.118651	184.4
[M+Na-2H]-	132.079466	128.8
[M]+	111.10425142	119.2
[M]-	111.10534858	119.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe