CID 21941690

3-oxocyclopentanecarbonitrile

Structural Information

Molecular Formula

SMILES

C1CC(=O)CC1C#N

InChI

InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2

InChIKey

RJDDBRGASHENKL-UHFFFAOYSA-N

Compound name

3-oxocyclopentane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 77
Patents: 109.052765 Da
Monoisotopic Mass: -0.2
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]+	110.060041	120.2
[M+Na]+	132.041983	130.3
[M-H]-	108.045489	123.8
[M+NH4]+	127.086588	142.5
[M+K]+	148.015923	128.1
[M+H-H2O]+	92.050025	109.0
[M+HCOO]-	154.050966	140.5
[M+CH3COO]-	168.066616	180.4
[M+Na-2H]-	130.027431	125.2
[M]+	109.05221642	113.4
[M]-	109.05331358	113.4

Literature stripe

literature stripe

Patent stripe

patents stripe