CID 6008212

1-ethylhexyl tiglate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCC(CC)OC(=O)/C(=C/C)/C

InChI

InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6+

InChIKey

LMBAQNNBRWRROG-IZZDOVSWSA-N

Compound name

octan-3-yl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 102
Patents: 212.17763 Da
Monoisotopic Mass: 4.6
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]+	213.18491	155.2
[M+Na]+	235.16685	159.7
[M-H]-	211.17035	154.7
[M+NH4]+	230.21145	174.2
[M+K]+	251.14079	158.8
[M+H-H2O]+	195.17489	149.9
[M+HCOO]-	257.17583	174.7
[M+CH3COO]-	271.19148	191.6
[M+Na-2H]-	233.15230	154.9
[M]+	212.17708	158.6
[M]-	212.17818	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe