CID 42677

58253-38-6

Structural Information

Molecular Formula

C₁₂H₂₈N₂

SMILES

CCCC(C)NCCNC(C)CCC

InChI

InChI=1S/C12H28N2/c1-5-7-11(3)13-9-10-14-12(4)8-6-2/h11-14H,5-10H2,1-4H3

InChIKey

MEDKKMLZDPVMCW-UHFFFAOYSA-N

Compound name

N,N'-di(pentan-2-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 200.22525 Da
Monoisotopic Mass: 2.7
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]+	201.232526	156.0
[M+Na]+	223.214468	158.5
[M-H]-	199.217974	155.2
[M+NH4]+	218.259073	174.7
[M+K]+	239.188408	157.5
[M+H-H2O]+	183.222510	149.6
[M+HCOO]-	245.223451	177.7
[M+CH3COO]-	259.239101	196.8
[M+Na-2H]-	221.199916	157.5
[M]+	200.22470142	156.5
[M]-	200.22579858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe