CID 19964977

4-(propan-2-yl)azepane

Structural Information

Molecular Formula

C₉H₁₉N

SMILES

CC(C)C1CCCNCC1

InChI

InChI=1S/C9H19N/c1-8(2)9-4-3-6-10-7-5-9/h8-10H,3-7H2,1-2H3

InChIKey

PERQRFSWSFUTEO-UHFFFAOYSA-N

Compound name

4-propan-2-ylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 141.15175 Da
Monoisotopic Mass: 2.2
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]+	142.159026	128.7
[M+Na]+	164.140968	130.6
[M-H]-	140.144474	129.6
[M+NH4]+	159.185573	146.6
[M+K]+	180.114908	133.2
[M+H-H2O]+	124.149010	122.9
[M+HCOO]-	186.149951	144.6
[M+CH3COO]-	200.165601	175.6
[M+Na-2H]-	162.126416	132.2
[M]+	141.15120142	119.5
[M]-	141.15229858	119.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe