CID 173265

80285-16-1

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CCCC1COC(OC1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H17NO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12,14H,2-3,9-10H2,1H3

InChIKey

GQPFCPRCGONDNN-UHFFFAOYSA-N

Compound name

4-(5-propyl-1,3-dioxan-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 288
Patents: 231.12593 Da
Monoisotopic Mass: 2.7
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]+	232.133206	149.8
[M+Na]+	254.115148	158.4
[M-H]-	230.118654	155.8
[M+NH4]+	249.159753	163.5
[M+K]+	270.089088	155.9
[M+H-H2O]+	214.123190	136.2
[M+HCOO]-	276.124131	165.5
[M+CH3COO]-	290.139781	201.9
[M+Na-2H]-	252.100596	155.1
[M]+	231.12538142	144.5
[M]-	231.12647858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe