CID 104351

I63e4l7mcz

Structural Information

Molecular Formula

C₁₈H₄₀N₂O

SMILES

CCCCCCCCCCCCOCCCNCCCN

InChI

InChI=1S/C18H40N2O/c1-2-3-4-5-6-7-8-9-10-11-17-21-18-13-16-20-15-12-14-19/h20H,2-19H2,1H3

InChIKey

RQPAMHIHBHFBJN-UHFFFAOYSA-N

Compound name

N'-(3-dodecoxypropyl)propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 35
Patents: 300.31406 Da
Monoisotopic Mass: 5.0
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]+	301.32134	182.5
[M+Na]+	323.30328	182.9
[M-H]-	299.30678	179.7
[M+NH4]+	318.34788	196.9
[M+K]+	339.27722	179.6
[M+H-H2O]+	283.31132	174.6
[M+HCOO]-	345.31226	203.9
[M+CH3COO]-	359.32791	214.5
[M+Na-2H]-	321.28873	182.7
[M]+	300.31351	187.1
[M]-	300.31461	187.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe