CID 7687

Schembl1299325

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

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

InChI

InChI=1S/C13H18O/c1-10(2)12-4-6-13(7-5-12)11(3)8-9-14/h4-7,9-11H,8H2,1-3H3

InChIKey

HQQPOVNESMNPNH-UHFFFAOYSA-N

Compound name

3-(4-propan-2-ylphenyl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 836
Patents: 190.13577 Da
Monoisotopic Mass: 3.1
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]+	191.143046	143.8
[M+Na]+	213.124988	150.3
[M-H]-	189.128494	147.3
[M+NH4]+	208.169593	163.6
[M+K]+	229.098928	148.3
[M+H-H2O]+	173.133030	138.0
[M+HCOO]-	235.133971	165.5
[M+CH3COO]-	249.149621	187.4
[M+Na-2H]-	211.110436	146.8
[M]+	190.13522142	145.1
[M]-	190.13631858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe