CID 13092852

39270-45-6

Structural Information

Molecular Formula

C₈H₁₉N₃

SMILES

CN1CCCN(CC1)CCN

InChI

InChI=1S/C8H19N3/c1-10-4-2-5-11(6-3-9)8-7-10/h2-9H2,1H3

InChIKey

DDYKTHJBSBIWNR-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,4-diazepan-1-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 157.1579 Da
Monoisotopic Mass: -0.5
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]+	158.165176	133.2
[M+Na]+	180.147118	136.3
[M-H]-	156.150624	133.9
[M+NH4]+	175.191723	149.6
[M+K]+	196.121058	139.3
[M+H-H2O]+	140.155160	124.9
[M+HCOO]-	202.156101	150.8
[M+CH3COO]-	216.171751	181.9
[M+Na-2H]-	178.132566	137.3
[M]+	157.15735142	125.2
[M]-	157.15844858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe