CID 142314

4-butoxyphenylacetonitrile

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCCCOC1=CC=C(C=C1)CC#N

InChI

InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3

InChIKey

SKTHXBXIQFAXPC-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 189.11537 Da
Monoisotopic Mass: 2.8
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]+	190.12265	143.2
[M+Na]+	212.10459	155.5
[M+NH4]+	207.14919	148.4
[M+K]+	228.07853	144.9
[M-H]-	188.10809	138.4
[M+Na-2H]-	210.09004	147.6
[M]+	189.11482	142.8
[M]-	189.11592	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe