CID 23269900

9e-tridecenyl acetate

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CCC/C=C/CCCCCCCCOC(=O)C

InChI

InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h5-6H,3-4,7-14H2,1-2H3/b6-5+

InChIKey

PVRUEVOAFHHKRC-AATRIKPKSA-N

Compound name

[(E)-tridec-9-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 240.20892 Da
Monoisotopic Mass: 5.3
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]+	241.216196	164.0
[M+Na]+	263.198138	168.0
[M-H]-	239.201644	162.8
[M+NH4]+	258.242743	181.9
[M+K]+	279.172078	165.7
[M+H-H2O]+	223.206180	158.0
[M+HCOO]-	285.207121	184.8
[M+CH3COO]-	299.222771	196.0
[M+Na-2H]-	261.183586	165.1
[M]+	240.20837142	169.5
[M]-	240.20946858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe