CID 490690

Chembl128114

Structural Information

Molecular Formula

C₁₆H₃₄N₄

SMILES

CCNCCCCNCC#CCNCCCCNCC

InChI

InChI=1S/C16H34N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-8,11-16H2,1-2H3

InChIKey

MLDXGZMIODIZGW-UHFFFAOYSA-N

Compound name

N-ethyl-N'-[4-[4-(ethylamino)butylamino]but-2-ynyl]butane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 282.27835 Da
Monoisotopic Mass: 0.7
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]+	283.28563	167.8
[M+Na]+	305.26757	170.1
[M-H]-	281.27107	165.4
[M+NH4]+	300.31217	180.8
[M+K]+	321.24151	167.3
[M+H-H2O]+	265.27561	154.1
[M+HCOO]-	327.27655	186.5
[M+CH3COO]-	341.29220	218.9
[M+Na-2H]-	303.25302	170.3
[M]+	282.27780	163.4
[M]-	282.27890	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe