CID 3018188

71617-09-9

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC(C)CC(=O)OCC1=CC=CC=C1OC

InChI

InChI=1S/C13H18O3/c1-10(2)8-13(14)16-9-11-6-4-5-7-12(11)15-3/h4-7,10H,8-9H2,1-3H3

InChIKey

YYOXJEOOELOSHT-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl)methyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.1256 Da
Monoisotopic Mass: 2.8
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]+	223.132876	150.7
[M+Na]+	245.114818	157.2
[M-H]-	221.118324	154.2
[M+NH4]+	240.159423	169.2
[M+K]+	261.088758	156.3
[M+H-H2O]+	205.122860	144.4
[M+HCOO]-	267.123801	172.9
[M+CH3COO]-	281.139451	190.7
[M+Na-2H]-	243.100266	153.7
[M]+	222.12505142	154.8
[M]-	222.12614858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe