CID 5845225

461676-40-4

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CC(=O)/C=C/C1=CC=C(C=C1)/C=C/C(=O)C

InChI

InChI=1S/C14H14O2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h3-10H,1-2H3/b5-3+,6-4+

InChIKey

HMMREUHYFATSFZ-GGWOSOGESA-N

Compound name

(E)-4-[4-[(E)-3-oxobut-1-enyl]phenyl]but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 214.09938 Da
Monoisotopic Mass: 2.1
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]+	215.10666	149.9
[M+Na]+	237.08860	161.8
[M+NH4]+	232.13320	156.9
[M+K]+	253.06254	155.1
[M-H]-	213.09210	150.8
[M+Na-2H]-	235.07405	155.1
[M]+	214.09883	151.6
[M]-	214.09993	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe