CID 22311498

Decyl 2e-butenoate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCCCCOC(=O)/C=C/C

InChI

InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h4,12H,3,5-11,13H2,1-2H3/b12-4+

InChIKey

YANIUXGLDWVFLW-UUILKARUSA-N

Compound name

decyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 226.19328 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]+	227.200556	159.4
[M+Na]+	249.182498	163.9
[M-H]-	225.186004	158.5
[M+NH4]+	244.227103	177.9
[M+K]+	265.156438	161.8
[M+H-H2O]+	209.190540	153.6
[M+HCOO]-	271.191481	180.5
[M+CH3COO]-	285.207131	193.0
[M+Na-2H]-	247.167946	161.0
[M]+	226.19273142	164.5
[M]-	226.19382858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe