CID 78098

1,3-dioxolane-2-propiononitrile

Structural Information

Molecular Formula

SMILES

C1COC(O1)CCC#N

InChI

InChI=1S/C6H9NO2/c7-3-1-2-6-8-4-5-9-6/h6H,1-2,4-5H2

InChIKey

ILNCXUYVDNKISU-UHFFFAOYSA-N

Compound name

3-(1,3-dioxolan-2-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 127.06333 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]+	128.070606	119.4
[M+Na]+	150.052548	128.4
[M-H]-	126.056054	123.1
[M+NH4]+	145.097153	138.4
[M+K]+	166.026488	129.1
[M+H-H2O]+	110.060590	107.7
[M+HCOO]-	172.061531	138.0
[M+CH3COO]-	186.077181	182.0
[M+Na-2H]-	148.037996	127.1
[M]+	127.06278142	115.2
[M]-	127.06387858	115.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe