CID 106684

Vernaldehyde

Structural Information

Molecular Formula

C₁₄H₂₄O

SMILES

CC(C)CCCC1=CCC(CC1)(C)C=O

InChI

InChI=1S/C14H24O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h7,11-12H,4-6,8-10H2,1-3H3

InChIKey

MVTYXAVPKZRAMW-UHFFFAOYSA-N

Compound name

1-methyl-4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 784
Patents: 208.18271 Da
Monoisotopic Mass: 3.8
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]+	209.18999	152.2
[M+Na]+	231.17193	163.1
[M+NH4]+	226.21653	162.0
[M+K]+	247.14587	154.0
[M-H]-	207.17543	154.2
[M+Na-2H]-	229.15738	158.3
[M]+	208.18216	154.4
[M]-	208.18326	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe