CID 56229

Isoamylputrescin

Structural Information

Molecular Formula

C₉H₂₂N₂

SMILES

CC(C)CCNCCCCN

InChI

InChI=1S/C9H22N2/c1-9(2)5-8-11-7-4-3-6-10/h9,11H,3-8,10H2,1-2H3

InChIKey

PWKFXMIDHMQCMX-UHFFFAOYSA-N

Compound name

N'-(3-methylbutyl)butane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 158.1783 Da
Monoisotopic Mass: 1.3
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]+	159.185576	141.6
[M+Na]+	181.167518	145.6
[M-H]-	157.171024	140.7
[M+NH4]+	176.212123	161.8
[M+K]+	197.141458	144.6
[M+H-H2O]+	141.175560	135.8
[M+HCOO]-	203.176501	164.8
[M+CH3COO]-	217.192151	186.1
[M+Na-2H]-	179.152966	145.1
[M]+	158.17775142	140.7
[M]-	158.17884858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe