CID 12642371

50635-24-0

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

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

InChI

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

InChIKey

HZVAATCQZHQGJT-UHFFFAOYSA-N

Compound name

2-(4-tert-butylphenoxy)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 189.11537 Da
Monoisotopic Mass: 3.4
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	143.5
[M+Na]+	212.10459	155.6
[M+NH4]+	207.14919	148.5
[M+K]+	228.07853	146.1
[M-H]-	188.10809	138.2
[M+Na-2H]-	210.09004	147.9
[M]+	189.11482	143.0
[M]-	189.11592	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe