CID 10920815

3-(but-3-en-1-yl)benzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C=CCCC1=CC(=CC=C1)C=O

InChI

InChI=1S/C11H12O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h2,4,6-9H,1,3,5H2

InChIKey

SPSGCPQLOUNVMU-UHFFFAOYSA-N

Compound name

3-but-3-enylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 160.08882 Da
Monoisotopic Mass: 3.0
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]+	161.09610	132.6
[M+Na]+	183.07804	140.8
[M-H]-	159.08154	136.3
[M+NH4]+	178.12264	153.7
[M+K]+	199.05198	137.8
[M+H-H2O]+	143.08608	127.1
[M+HCOO]-	205.08702	157.2
[M+CH3COO]-	219.10267	178.8
[M+Na-2H]-	181.06349	139.3
[M]+	160.08827	133.7
[M]-	160.08937	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe