CID 53621929

4-(pyrrolidin-1-yl)azepane

Structural Information

Molecular Formula

C₁₀H₂₀N₂

SMILES

C1CCN(C1)C2CCCNCC2

InChI

InChI=1S/C10H20N2/c1-2-9-12(8-1)10-4-3-6-11-7-5-10/h10-11H,1-9H2

InChIKey

NBJVJNQGFQFOTB-UHFFFAOYSA-N

Compound name

4-pyrrolidin-1-ylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 168.16264 Da
Monoisotopic Mass: 1.2
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]+	169.16992	138.7
[M+Na]+	191.15186	139.7
[M-H]-	167.15536	140.6
[M+NH4]+	186.19646	155.2
[M+K]+	207.12580	140.4
[M+H-H2O]+	151.15990	129.8
[M+HCOO]-	213.16084	153.1
[M+CH3COO]-	227.17649	148.2
[M+Na-2H]-	189.13731	140.2
[M]+	168.16209	126.3
[M]-	168.16319	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe