CID 89525526

3ge3uvi0mt

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

C=CC1(CCC=CC1)C=O

InChI

InChI=1S/C9H12O/c1-2-9(8-10)6-4-3-5-7-9/h2-4,8H,1,5-7H2

InChIKey

HCJAFBYGZGXACK-UHFFFAOYSA-N

Compound name

1-ethenylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 61
Patents: 136.08882 Da
Monoisotopic Mass: 1.8
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]+	137.096096	127.6
[M+Na]+	159.078038	134.4
[M-H]-	135.081544	131.0
[M+NH4]+	154.122643	151.2
[M+K]+	175.051978	132.7
[M+H-H2O]+	119.086080	123.0
[M+HCOO]-	181.087021	150.0
[M+CH3COO]-	195.102671	171.9
[M+Na-2H]-	157.063486	135.0
[M]+	136.08827142	125.0
[M]-	136.08936858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe