CID 78953

140-80-7

Structural Information

Molecular Formula

C₉H₂₂N₂

SMILES

CCN(CC)CCCC(C)N

InChI

InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3

InChIKey

CAPCBAYULRXQAN-UHFFFAOYSA-N

Compound name

1-N,1-N-diethylpentane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2618
Patents: 158.1783 Da
Monoisotopic Mass: 1.2
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]+	159.185576	142.1
[M+Na]+	181.167518	146.3
[M-H]-	157.171024	142.8
[M+NH4]+	176.212123	163.0
[M+K]+	197.141458	146.8
[M+H-H2O]+	141.175560	136.2
[M+HCOO]-	203.176501	165.8
[M+CH3COO]-	217.192151	189.7
[M+Na-2H]-	179.152966	144.8
[M]+	158.17775142	142.5
[M]-	158.17884858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe