CID 243675

Anisyl butyrate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

MEPOOZLETHNMSR-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)methyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 221
Patents: 208.10994 Da
Monoisotopic Mass: 3.0
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]+	209.11722	145.9
[M+Na]+	231.09916	153.0
[M-H]-	207.10266	149.5
[M+NH4]+	226.14376	165.1
[M+K]+	247.07310	151.9
[M+H-H2O]+	191.10720	139.7
[M+HCOO]-	253.10814	169.5
[M+CH3COO]-	267.12379	186.9
[M+Na-2H]-	229.08461	150.7
[M]+	208.10939	150.3
[M]-	208.11049	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe