CID 3023639

Schembl28158676

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCCCC=CC=CCOC(=O)C(C)C

InChI

InChI=1S/C14H24O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h8-11,13H,4-7,12H2,1-3H3

InChIKey

PKPNQPCVKDGGPU-UHFFFAOYSA-N

Compound name

deca-2,4-dienyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.17763 Da
Monoisotopic Mass: 4.7
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]+	225.184906	158.2
[M+Na]+	247.166848	162.9
[M-H]-	223.170354	157.4
[M+NH4]+	242.211453	176.7
[M+K]+	263.140788	160.6
[M+H-H2O]+	207.174890	152.7
[M+HCOO]-	269.175831	178.6
[M+CH3COO]-	283.191481	192.2
[M+Na-2H]-	245.152296	158.6
[M]+	224.17708142	161.9
[M]-	224.17817858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe