CID 62907590

1010798-64-7

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1COCCC1C(=O)CC#N

InChI

InChI=1S/C8H11NO2/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2

InChIKey

BEMLWTKUQPQXNH-UHFFFAOYSA-N

Compound name

3-(oxan-4-yl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 153.07898 Da
Monoisotopic Mass: 0.1
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]+	154.086256	129.5
[M+Na]+	176.068198	136.9
[M-H]-	152.071704	132.7
[M+NH4]+	171.112803	147.0
[M+K]+	192.042138	136.1
[M+H-H2O]+	136.076240	117.4
[M+HCOO]-	198.077181	145.8
[M+CH3COO]-	212.092831	187.5
[M+Na-2H]-	174.053646	135.1
[M]+	153.07843142	122.3
[M]-	153.07952858	122.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe