CID 106699

66867-37-6

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

CC(CC1=CC=C(C=C1)C2CCCC2)C=O

InChI

InChI=1S/C15H20O/c1-12(11-16)10-13-6-8-15(9-7-13)14-4-2-3-5-14/h6-9,11-12,14H,2-5,10H2,1H3

InChIKey

JYUQMOHDWHFCAS-UHFFFAOYSA-N

Compound name

3-(4-cyclopentylphenyl)-2-methylpropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 216.15141 Da
Monoisotopic Mass: 4.2
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]+	217.158686	152.2
[M+Na]+	239.140628	157.2
[M-H]-	215.144134	158.1
[M+NH4]+	234.185233	172.2
[M+K]+	255.114568	154.0
[M+H-H2O]+	199.148670	145.6
[M+HCOO]-	261.149611	173.6
[M+CH3COO]-	275.165261	188.8
[M+Na-2H]-	237.126076	153.2
[M]+	216.15086142	150.0
[M]-	216.15195858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe