CID 85979

3-phenylbutyraldehyde

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CC(CC=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

InChIKey

MYHGOWDLVRDUFA-UHFFFAOYSA-N

Compound name

3-phenylbutanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 2864
Patents: 148.08882 Da
Monoisotopic Mass: 1.9
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]+	149.09610	130.6
[M+Na]+	171.07804	137.6
[M-H]-	147.08154	134.1
[M+NH4]+	166.12264	151.8
[M+K]+	187.05198	136.0
[M+H-H2O]+	131.08608	125.0
[M+HCOO]-	193.08702	154.3
[M+CH3COO]-	207.10267	176.4
[M+Na-2H]-	169.06349	137.2
[M]+	148.08827	131.0
[M]-	148.08937	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe