CID 120122

29056-06-2

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCOC1=CC=C(C=C1)CC(=O)OC

InChI

InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3

InChIKey

IEPLOMKGNGXJAW-UHFFFAOYSA-N

Compound name

methyl 2-(4-butoxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 222.1256 Da
Monoisotopic Mass: 2.9
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	150.7
[M+Na]+	245.11482	157.3
[M-H]-	221.11832	154.0
[M+NH4]+	240.15942	169.2
[M+K]+	261.08876	155.9
[M+H-H2O]+	205.12286	144.2
[M+HCOO]-	267.12380	173.8
[M+CH3COO]-	281.13945	189.9
[M+Na-2H]-	243.10027	154.8
[M]+	222.12505	155.4
[M]-	222.12615	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe