CID 1284503

34975-22-9

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

COC1=C(C=C(C=C1)C2(CCCC2)C#N)OC

InChI

InChI=1S/C14H17NO2/c1-16-12-6-5-11(9-13(12)17-2)14(10-15)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3

InChIKey

UNNOXLSDQWRFPO-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)cyclopentane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 231.12593 Da
Monoisotopic Mass: 2.9
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	152.8
[M+Na]+	254.115148	163.1
[M-H]-	230.118654	158.7
[M+NH4]+	249.159753	172.5
[M+K]+	270.089088	157.9
[M+H-H2O]+	214.123190	140.4
[M+HCOO]-	276.124131	172.2
[M+CH3COO]-	290.139781	201.0
[M+Na-2H]-	252.100596	156.1
[M]+	231.12538142	148.7
[M]-	231.12647858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe