CID 57848489

688020-10-2

Structural Information

Molecular Formula

C₉H₁₈N₂

SMILES

C1CCCN(CC1)C2CNC2

InChI

InChI=1S/C9H18N2/c1-2-4-6-11(5-3-1)9-7-10-8-9/h9-10H,1-8H2

InChIKey

PAKMNLRNGOSRKD-UHFFFAOYSA-N

Compound name

1-(azetidin-3-yl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 154.147 Da
Monoisotopic Mass: 0.9
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]+	155.15428	132.4
[M+Na]+	177.13622	133.7
[M-H]-	153.13972	134.5
[M+NH4]+	172.18082	142.3
[M+K]+	193.11016	137.2
[M+H-H2O]+	137.14426	120.7
[M+HCOO]-	199.14520	146.5
[M+CH3COO]-	213.16085	179.3
[M+Na-2H]-	175.12167	136.5
[M]+	154.14645	130.0
[M]-	154.14755	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe