CID 231559

4-benzyloxybutanal

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

C1=CC=C(C=C1)COCCCC=O

InChI

InChI=1S/C11H14O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2

InChIKey

QTISZPXYPZNBQB-UHFFFAOYSA-N

Compound name

4-phenylmethoxybutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
Patents: 178.09938 Da
Monoisotopic Mass: 1.4
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]+	179.106656	138.2
[M+Na]+	201.088598	145.1
[M-H]-	177.092104	141.4
[M+NH4]+	196.133203	158.3
[M+K]+	217.062538	143.1
[M+H-H2O]+	161.096640	132.1
[M+HCOO]-	223.097581	162.9
[M+CH3COO]-	237.113231	180.6
[M+Na-2H]-	199.074046	145.4
[M]+	178.09883142	141.1
[M]-	178.09992858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe