CID 3049083

Lcg 21653

Structural Information

Molecular Formula

C₁₃H₂₉NO

SMILES

CCCC(CCC)(CCC)NCCCO

InChI

InChI=1S/C13H29NO/c1-4-8-13(9-5-2,10-6-3)14-11-7-12-15/h14-15H,4-12H2,1-3H3

InChIKey

NMGQBTZXXVARKG-UHFFFAOYSA-N

Compound name

3-(4-propylheptan-4-ylamino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 215.22491 Da
Monoisotopic Mass: 3.1
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]+	216.23219	158.6
[M+Na]+	238.21413	162.1
[M-H]-	214.21763	156.4
[M+NH4]+	233.25873	176.6
[M+K]+	254.18807	159.9
[M+H-H2O]+	198.22217	153.3
[M+HCOO]-	260.22311	178.3
[M+CH3COO]-	274.23876	192.9
[M+Na-2H]-	236.19958	162.3
[M]+	215.22436	160.8
[M]-	215.22546	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe