CID 3084920

50433-83-5

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CCCCCCCC(=O)OC1=CC=C(C=C1)C=O

InChI

InChI=1S/C15H20O3/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14/h8-12H,2-7H2,1H3

InChIKey

CRNAPIOANHRWDJ-UHFFFAOYSA-N

Compound name

(4-formylphenyl) octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 248.14125 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]+	249.14853	158.5
[M+Na]+	271.13047	164.6
[M-H]-	247.13397	161.5
[M+NH4]+	266.17507	175.9
[M+K]+	287.10441	162.1
[M+H-H2O]+	231.13851	151.7
[M+HCOO]-	293.13945	181.2
[M+CH3COO]-	307.15510	195.0
[M+Na-2H]-	269.11592	161.6
[M]+	248.14070	163.2
[M]-	248.14180	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe