CID 6090466

69849-80-5

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

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

InChI

InChI=1S/C12H14O/c1-3-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+

InChIKey

OTTJJFYEUATJLN-CMDGGOBGSA-N

Compound name

(E)-1-(4-methylphenyl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.10446 Da
Monoisotopic Mass: 2.9
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]+	175.11174	137.7
[M+Na]+	197.09368	145.3
[M-H]-	173.09718	141.4
[M+NH4]+	192.13828	158.3
[M+K]+	213.06762	142.5
[M+H-H2O]+	157.10172	132.1
[M+HCOO]-	219.10266	161.0
[M+CH3COO]-	233.11831	182.0
[M+Na-2H]-	195.07913	142.6
[M]+	174.10391	138.5
[M]-	174.10501	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe