CID 168697

27417-83-0

Structural Information

Molecular Formula

C₁₂H₂₈N₂O₂

SMILES

C(CCOCCCCOCCCCN)CN

InChI

InChI=1S/C12H28N2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h1-14H2

InChIKey

ZJGRZPCOLBDFIZ-UHFFFAOYSA-N

Compound name

4-[4-(4-aminobutoxy)butoxy]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 38
Patents: 232.21507 Da
Monoisotopic Mass: 0.2
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]+	233.222346	158.8
[M+Na]+	255.204288	161.7
[M-H]-	231.207794	156.6
[M+NH4]+	250.248893	175.6
[M+K]+	271.178228	160.0
[M+H-H2O]+	215.212330	151.8
[M+HCOO]-	277.213271	181.8
[M+CH3COO]-	291.228921	197.8
[M+Na-2H]-	253.189736	161.1
[M]+	232.21452142	161.5
[M]-	232.21561858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe