CID 140923

3-phenyl-1,2-butadiene

Structural Information

Molecular Formula

C₁₀H₁₀

SMILES

CC(=C=C)C1=CC=CC=C1

InChI

InChI=1S/C10H10/c1-3-9(2)10-7-5-4-6-8-10/h4-8H,1H2,2H3

InChIKey

IHOYDALOVDQINJ-UHFFFAOYSA-N

Compound name

buta-2,3-dien-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 130.07825 Da
Monoisotopic Mass: 3.1
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]+	131.085526	125.6
[M+Na]+	153.067468	133.1
[M-H]-	129.070974	129.3
[M+NH4]+	148.112073	147.7
[M+K]+	169.041408	130.4
[M+H-H2O]+	113.075510	120.5
[M+HCOO]-	175.076451	149.4
[M+CH3COO]-	189.092101	172.9
[M+Na-2H]-	151.052916	132.4
[M]+	130.07770142	123.8
[M]-	130.07879858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe