CID 90847

3-cyclohexene-1-propanal

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C1CC(CC=C1)CCC=O

InChI

InChI=1S/C9H14O/c10-8-4-7-9-5-2-1-3-6-9/h1-2,8-9H,3-7H2

InChIKey

OXUBYKXQGDQVQR-UHFFFAOYSA-N

Compound name

3-cyclohex-3-en-1-ylpropanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 144
Patents: 138.10446 Da
Monoisotopic Mass: 2.0
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]+	139.11174	129.4
[M+Na]+	161.09368	135.0
[M-H]-	137.09718	132.3
[M+NH4]+	156.13828	150.9
[M+K]+	177.06762	133.6
[M+H-H2O]+	121.10172	124.0
[M+HCOO]-	183.10266	151.5
[M+CH3COO]-	197.11831	173.3
[M+Na-2H]-	159.07913	135.7
[M]+	138.10391	127.2
[M]-	138.10501	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe