CID 81102

P-anisyl hexanoate

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCC(=O)OCC1=CC=C(C=C1)OC

InChI

InChI=1S/C14H20O3/c1-3-4-5-6-14(15)17-11-12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3

InChIKey

IDNYDOYPAOXMOC-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)methyl hexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 236.14125 Da
Monoisotopic Mass: 3.5
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]+	237.148526	155.4
[M+Na]+	259.130468	161.6
[M-H]-	235.133974	158.5
[M+NH4]+	254.175073	173.3
[M+K]+	275.104408	160.0
[M+H-H2O]+	219.138510	148.7
[M+HCOO]-	281.139451	178.2
[M+CH3COO]-	295.155101	192.9
[M+Na-2H]-	257.115916	159.0
[M]+	236.14070142	160.4
[M]-	236.14179858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe