CID 29269213

N-propylisononylamine

Structural Information

Molecular Formula

C₁₂H₂₇N

SMILES

CCCNCCCCCCC(C)C

InChI

InChI=1S/C12H27N/c1-4-10-13-11-8-6-5-7-9-12(2)3/h12-13H,4-11H2,1-3H3

InChIKey

NOWPHMVQMCHHOZ-UHFFFAOYSA-N

Compound name

7-methyl-N-propyloctan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 185.21436 Da
Monoisotopic Mass: 4.4
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]+	186.221636	151.2
[M+Na]+	208.203578	154.9
[M-H]-	184.207084	150.4
[M+NH4]+	203.248183	171.0
[M+K]+	224.177518	153.5
[M+H-H2O]+	168.211620	145.4
[M+HCOO]-	230.212561	173.0
[M+CH3COO]-	244.228211	191.1
[M+Na-2H]-	206.189026	154.0
[M]+	185.21381142	153.3
[M]-	185.21490858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe