CID 54343088

Schembl3628597

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCC=O

InChI

InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3

InChIKey

UAIVWKRILRHHTB-UHFFFAOYSA-N

Compound name

4-(4-tert-butylphenyl)-4-oxobutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 218.13068 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]+	219.137956	149.8
[M+Na]+	241.119898	156.9
[M-H]-	217.123404	153.4
[M+NH4]+	236.164503	168.7
[M+K]+	257.093838	154.6
[M+H-H2O]+	201.127940	144.3
[M+HCOO]-	263.128881	171.1
[M+CH3COO]-	277.144531	190.3
[M+Na-2H]-	239.105346	154.3
[M]+	218.13013142	152.4
[M]-	218.13122858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe