CID 15875413

77758-65-7

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC1=CCC(CC1)C(C)C(=C)C=O

InChI

InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h4,8,11-12H,2,5-7H2,1,3H3

InChIKey

FFFSOJPRLLQQAA-UHFFFAOYSA-N

Compound name

3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 178.13577 Da
Monoisotopic Mass: 2.8
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]+	179.14305	141.1
[M+Na]+	201.12499	146.2
[M-H]-	177.12849	144.1
[M+NH4]+	196.16959	161.2
[M+K]+	217.09893	144.4
[M+H-H2O]+	161.13303	135.7
[M+HCOO]-	223.13397	160.4
[M+CH3COO]-	237.14962	184.2
[M+Na-2H]-	199.11044	142.7
[M]+	178.13522	138.4
[M]-	178.13632	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe