CID 13036102

4-phenoxybutanal

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

C1=CC=C(C=C1)OCCCC=O

InChI

InChI=1S/C10H12O2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2

InChIKey

MENQANRYVCXWHY-UHFFFAOYSA-N

Compound name

4-phenoxybutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 164.08372 Da
Monoisotopic Mass: 2.1
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]+	165.09100	133.5
[M+Na]+	187.07294	140.8
[M-H]-	163.07644	137.0
[M+NH4]+	182.11754	154.1
[M+K]+	203.04688	139.2
[M+H-H2O]+	147.08098	127.6
[M+HCOO]-	209.08192	158.5
[M+CH3COO]-	223.09757	177.6
[M+Na-2H]-	185.05839	141.3
[M]+	164.08317	136.0
[M]-	164.08427	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe