CID 93988

58214-96-3

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC(C)CC(=O)OCCOC1=CC=CC=C1

InChI

InChI=1S/C13H18O3/c1-11(2)10-13(14)16-9-8-15-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

YZUZZKHORGLGEC-UHFFFAOYSA-N

Compound name

2-phenoxyethyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 222.1256 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]+	223.13288	151.8
[M+Na]+	245.11482	157.2
[M-H]-	221.11832	154.8
[M+NH4]+	240.15942	169.9
[M+K]+	261.08876	156.3
[M+H-H2O]+	205.12286	145.1
[M+HCOO]-	267.12380	173.9
[M+CH3COO]-	281.13945	189.6
[M+Na-2H]-	243.10027	155.3
[M]+	222.12505	155.4
[M]-	222.12615	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe