CID 10844793

1h-azepine-1-propanenitrile, hexahydro-2-oxo-

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

C1CCC(=O)N(CC1)CCC#N

InChI

InChI=1S/C9H14N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-5,7-8H2

InChIKey

BATPRUOCWWXKAF-UHFFFAOYSA-N

Compound name

3-(2-oxoazepan-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 166.11061 Da
Monoisotopic Mass: 0.0
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]+	167.11789	128.9
[M+Na]+	189.09983	134.7
[M-H]-	165.10333	131.2
[M+NH4]+	184.14443	144.8
[M+K]+	205.07377	136.5
[M+H-H2O]+	149.10787	116.4
[M+HCOO]-	211.10881	144.5
[M+CH3COO]-	225.12446	192.6
[M+Na-2H]-	187.08528	133.4
[M]+	166.11006	119.1
[M]-	166.11116	119.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe