CID 222070

5416-97-7

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCCOC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C13H18O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h6-9H,3-5,10H2,1-2H3

InChIKey

PMQWMUPLNBYIBS-UHFFFAOYSA-N

Compound name

methyl 4-pentoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 222.1256 Da
Monoisotopic Mass: 4.1
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	157.3
[M-H]-	221.118324	154.0
[M+NH4]+	240.159423	169.2
[M+K]+	261.088758	155.9
[M+H-H2O]+	205.122860	144.2
[M+HCOO]-	267.123801	173.8
[M+CH3COO]-	281.139451	189.9
[M+Na-2H]-	243.100266	154.8
[M]+	222.12505142	155.4
[M]-	222.12614858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe