CID 89738936

Dtxsid201021053

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC(C/C(=C/C1CCCCC1)/C)C=O

InChI

InChI=1S/C13H22O/c1-11(8-12(2)10-14)9-13-6-4-3-5-7-13/h9-10,12-13H,3-8H2,1-2H3/b11-9+

InChIKey

MHWUIEVFBRHXMA-PKNBQFBNSA-N

Compound name

(E)-5-cyclohexyl-2,4-dimethylpent-4-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 194.16707 Da
Monoisotopic Mass: 4.4
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]+	195.17435	149.1
[M+Na]+	217.15629	151.9
[M-H]-	193.15979	151.1
[M+NH4]+	212.20089	168.2
[M+K]+	233.13023	149.9
[M+H-H2O]+	177.16433	143.2
[M+HCOO]-	239.16527	166.6
[M+CH3COO]-	253.18092	185.9
[M+Na-2H]-	215.14174	149.7
[M]+	194.16652	144.8
[M]-	194.16762	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe