CID 2063293

39528-62-6

Structural Information

Molecular Formula

C₁₃H₁₅NO

SMILES

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

InChI

InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3

InChIKey

LKZFEKFWLCDIBF-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 201.11537 Da
Monoisotopic Mass: 2.6
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]+	202.12265	149.9
[M+Na]+	224.10459	159.3
[M-H]-	200.10809	153.4
[M+NH4]+	219.14919	167.5
[M+K]+	240.07853	156.1
[M+H-H2O]+	184.11263	138.0
[M+HCOO]-	246.11357	167.7
[M+CH3COO]-	260.12922	199.0
[M+Na-2H]-	222.09004	154.1
[M]+	201.11482	146.0
[M]-	201.11592	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe