CID 97782

Butanal, 2-(phenylmethylene)-

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CCC(=CC1=CC=CC=C1)C=O

InChI

InChI=1S/C11H12O/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-9H,2H2,1H3

InChIKey

BOCRJYUZWIOMOJ-UHFFFAOYSA-N

Compound name

2-benzylidenebutanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 98
Patents: 160.08882 Da
Monoisotopic Mass: 2.6
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]+	161.09610	134.0
[M+Na]+	183.07804	141.0
[M-H]-	159.08154	137.5
[M+NH4]+	178.12264	154.8
[M+K]+	199.05198	138.5
[M+H-H2O]+	143.08608	128.4
[M+HCOO]-	205.08702	157.6
[M+CH3COO]-	219.10267	177.8
[M+Na-2H]-	181.06349	140.1
[M]+	160.08827	134.0
[M]-	160.08937	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe