CID 90773

2-methylene-3,5,5-trimethylhexanal

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(CC(C)(C)C)C(=C)C=O

InChI

InChI=1S/C10H18O/c1-8(9(2)7-11)6-10(3,4)5/h7-8H,2,6H2,1,3-5H3

InChIKey

WKYDOWGZVLXESO-UHFFFAOYSA-N

Compound name

3,5,5-trimethyl-2-methylidenehexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 154.13577 Da
Monoisotopic Mass: 3.2
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]+	155.143046	136.0
[M+Na]+	177.124988	142.5
[M-H]-	153.128494	136.4
[M+NH4]+	172.169593	157.5
[M+K]+	193.098928	141.8
[M+H-H2O]+	137.133030	132.2
[M+HCOO]-	199.133971	155.8
[M+CH3COO]-	213.149621	180.7
[M+Na-2H]-	175.110436	139.5
[M]+	154.13522142	137.2
[M]-	154.13631858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe