CID 174951

72162-46-0

Structural Information

Molecular Formula

C₁₆H₃₆N₂O

SMILES

CC(C)CCCCCCCOCCCNCCCN

InChI

InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3

InChIKey

LMVFSACRPDMFSQ-UHFFFAOYSA-N

Compound name

N'-[3-(8-methylnonoxy)propyl]propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 376
Patents: 272.28278 Da
Monoisotopic Mass: 3.6
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]+	273.29006	175.6
[M+Na]+	295.27200	176.5
[M-H]-	271.27550	173.3
[M+NH4]+	290.31660	191.1
[M+K]+	311.24594	174.2
[M+H-H2O]+	255.28004	168.1
[M+HCOO]-	317.28098	196.6
[M+CH3COO]-	331.29663	209.3
[M+Na-2H]-	293.25745	175.4
[M]+	272.28223	178.7
[M]-	272.28333	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe