CID 110914

6658-48-6

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CC(C)CC1=CC=C(C=C1)CC(C)C=O

InChI

InChI=1S/C14H20O/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15/h4-7,10-12H,8-9H2,1-3H3

InChIKey

YLIXVKUWWOQREC-UHFFFAOYSA-N

Compound name

2-methyl-3-[4-(2-methylpropyl)phenyl]propanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1824
Patents: 204.15141 Da
Monoisotopic Mass: 3.8
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]+	205.15869	148.6
[M+Na]+	227.14063	154.6
[M-H]-	203.14413	151.8
[M+NH4]+	222.18523	167.8
[M+K]+	243.11457	152.4
[M+H-H2O]+	187.14867	142.5
[M+HCOO]-	249.14961	169.9
[M+CH3COO]-	263.16526	190.4
[M+Na-2H]-	225.12608	151.0
[M]+	204.15086	150.2
[M]-	204.15196	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe