CID 86680876

Dtxsid501035912

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CC(C)[C@@H]1CCC(=CC1)CCC=O

InChI

InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1

InChIKey

VZZSYXAVGYODQG-LBPRGKRZSA-N

Compound name

3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 102
Patents: 180.15141 Da
Monoisotopic Mass: 2.8
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]+	181.158686	142.8
[M+Na]+	203.140628	147.9
[M-H]-	179.144134	145.6
[M+NH4]+	198.185233	163.0
[M+K]+	219.114568	146.1
[M+H-H2O]+	163.148670	137.1
[M+HCOO]-	225.149611	162.9
[M+CH3COO]-	239.165261	184.3
[M+Na-2H]-	201.126076	145.6
[M]+	180.15086142	141.5
[M]-	180.15195858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe