CID 258292

Nsc87081

Structural Information

Molecular Formula

C₉H₂₀N₂

SMILES

C1CCNCC(C1)CCCN

InChI

InChI=1S/C9H20N2/c10-6-3-5-9-4-1-2-7-11-8-9/h9,11H,1-8,10H2

InChIKey

NZYBBOYJJWLRHO-UHFFFAOYSA-N

Compound name

3-(azepan-3-yl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 156.16264 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]+	157.16992	133.9
[M+Na]+	179.15186	135.2
[M-H]-	155.15536	134.1
[M+NH4]+	174.19646	150.6
[M+K]+	195.12580	137.2
[M+H-H2O]+	139.15990	127.1
[M+HCOO]-	201.16084	151.0
[M+CH3COO]-	215.17649	178.7
[M+Na-2H]-	177.13731	137.7
[M]+	156.16209	123.6
[M]-	156.16319	123.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe