CID 123520

50262-49-2

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-2-3-11(13)14-10-6-4-9(8-12)5-7-10/h4-8H,2-3H2,1H3

InChIKey

DAFTVVBQFUITOL-UHFFFAOYSA-N

Compound name

(4-formylphenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 192.07864 Da
Monoisotopic Mass: 2.0
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]+	193.085916	139.7
[M+Na]+	215.067858	147.5
[M-H]-	191.071364	143.5
[M+NH4]+	210.112463	159.4
[M+K]+	231.041798	146.0
[M+H-H2O]+	175.075900	133.8
[M+HCOO]-	237.076841	163.8
[M+CH3COO]-	251.092491	183.0
[M+Na-2H]-	213.053306	145.0
[M]+	192.07809142	143.0
[M]-	192.07918858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe