CID 44256531

7e,9e,11-dodecatrienyl acetate

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CC(=O)OCCCCCC/C=C/C=C/C=C

InChI

InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-7H,1,8-13H2,2H3/b5-4+,7-6+

InChIKey

MJZHEIHTZZJYOP-YTXTXJHMSA-N

Compound name

[(7E,9E)-dodeca-7,9,11-trienyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 222.16199 Da
Monoisotopic Mass: 4.3
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]+	223.16927	156.0
[M+Na]+	245.15121	161.2
[M-H]-	221.15471	155.2
[M+NH4]+	240.19581	174.6
[M+K]+	261.12515	157.9
[M+H-H2O]+	205.15925	150.5
[M+HCOO]-	267.16019	177.6
[M+CH3COO]-	281.17584	190.6
[M+Na-2H]-	243.13666	157.8
[M]+	222.16144	159.7
[M]-	222.16254	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe