CID 53936829

233666-03-0

Structural Information

Molecular Formula

C₂₂H₄₂O₂

SMILES

CCCCCCCCCCCCCCCC(=O)OCCC=CCC

InChI

InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3

InChIKey

IUZMHZICJDXCSE-UHFFFAOYSA-N

Compound name

hex-3-enyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 14
Patents: 338.31848 Da
Monoisotopic Mass: 9.2
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]+	339.325756	195.5
[M+Na]+	361.307698	196.6
[M-H]-	337.311204	193.0
[M+NH4]+	356.352303	209.4
[M+K]+	377.281638	192.4
[M+H-H2O]+	321.315740	188.1
[M+HCOO]-	383.316681	214.0
[M+CH3COO]-	397.332331	216.9
[M+Na-2H]-	359.293146	192.9
[M]+	338.31793142	203.7
[M]-	338.31902858	203.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe