CID 3049080

Lcg 21625

Structural Information

Molecular Formula

C₁₃H₂₅N

SMILES

CCCC(CCC)(CCC)NCC#C

InChI

InChI=1S/C13H25N/c1-5-9-13(10-6-2,11-7-3)14-12-8-4/h4,14H,5-7,9-12H2,1-3H3

InChIKey

PWBPWDVACUYDGH-UHFFFAOYSA-N

Compound name

4-propyl-N-prop-2-ynylheptan-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 195.1987 Da
Monoisotopic Mass: 3.5
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]+	196.20598	150.0
[M+Na]+	218.18792	156.6
[M-H]-	194.19142	149.0
[M+NH4]+	213.23252	167.4
[M+K]+	234.16186	154.0
[M+H-H2O]+	178.19596	139.0
[M+HCOO]-	240.19690	165.8
[M+CH3COO]-	254.21255	199.0
[M+Na-2H]-	216.17337	153.7
[M]+	195.19815	146.6
[M]-	195.19925	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe