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

2
Annotation Hits: 0
References: 37
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]+	233.22235	158.8
[M+Na]+	255.20429	161.7
[M-H]-	231.20779	156.6
[M+NH4]+	250.24889	175.6
[M+K]+	271.17823	160.0
[M+H-H2O]+	215.21233	151.8
[M+HCOO]-	277.21327	181.8
[M+CH3COO]-	291.22892	197.8
[M+Na-2H]-	253.18974	161.1
[M]+	232.21452	161.5
[M]-	232.21562	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe