CID 62654

7775-00-0

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3

InChIKey

RLEFOSDUWZYGOS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 885
Patents: 176.12012 Da
Monoisotopic Mass: 2.7
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]+	177.12740	139.9
[M+Na]+	199.10934	153.0
[M+NH4]+	194.15394	148.8
[M+K]+	215.08328	145.6
[M-H]-	175.11284	142.4
[M+Na-2H]-	197.09479	146.9
[M]+	176.11957	142.5
[M]-	176.12067	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe