CID 112322

69852-45-5

Structural Information

Molecular Formula

C₈H₁₇N₃

SMILES

CN(C)CCCNCCC#N

InChI

InChI=1S/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3

InChIKey

YALMGFWDBZZMMB-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 155.14224 Da
Monoisotopic Mass: -0.1
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]+	156.14952	134.6
[M+Na]+	178.13146	141.2
[M-H]-	154.13496	136.2
[M+NH4]+	173.17606	153.6
[M+K]+	194.10540	141.7
[M+H-H2O]+	138.13950	122.2
[M+HCOO]-	200.14044	156.5
[M+CH3COO]-	214.15609	199.4
[M+Na-2H]-	176.11691	140.2
[M]+	155.14169	131.2
[M]-	155.14279	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe