CID 109261

5(or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC1=C2CC(C(C1)C(C2)C(C)C)C=O

InChI

InChI=1S/C13H20O/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h7-8,11-13H,4-6H2,1-3H3

InChIKey

BNAYNPKNDLTBTJ-UHFFFAOYSA-N

Compound name

5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 52
Patents: 192.15141 Da
Monoisotopic Mass: 2.2
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]+	193.158686	147.0
[M+Na]+	215.140628	152.1
[M-H]-	191.144134	144.2
[M+NH4]+	210.185233	171.6
[M+K]+	231.114568	149.5
[M+H-H2O]+	175.148670	142.9
[M+HCOO]-	237.149611	158.4
[M+CH3COO]-	251.165261	193.6
[M+Na-2H]-	213.126076	154.5
[M]+	192.15086142	149.6
[M]-	192.15195858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe