CID 11424632

343964-35-2

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

C[C@@H](CCC=C(C)C)C(CCC(=O)C)C=O

InChI

InChI=1S/C14H24O2/c1-11(2)6-5-7-12(3)14(10-15)9-8-13(4)16/h6,10,12,14H,5,7-9H2,1-4H3/t12-,14?/m0/s1

InChIKey

ADHHNQWKEIKGAW-NBFOIZRFSA-N

Compound name

(3S)-3,7-dimethyl-2-(3-oxobutyl)oct-6-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 224.17763 Da
Monoisotopic Mass: 3.0
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]+	225.18491	157.6
[M+Na]+	247.16685	161.7
[M-H]-	223.17035	157.0
[M+NH4]+	242.21145	175.8
[M+K]+	263.14079	160.4
[M+H-H2O]+	207.17489	152.3
[M+HCOO]-	269.17583	176.0
[M+CH3COO]-	283.19148	195.3
[M+Na-2H]-	245.15230	155.6
[M]+	224.17708	160.1
[M]-	224.17818	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe