CID 11769050

64020-33-3

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

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

InChI

InChI=1S/C12H14O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h2,4-8H,1,3,9-10H2

InChIKey

VKJUDGCJQPOBGI-UHFFFAOYSA-N

Compound name

1-phenylhex-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 174.10446 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]+	175.11174	138.5
[M+Na]+	197.09368	145.0
[M-H]-	173.09718	141.7
[M+NH4]+	192.13828	158.7
[M+K]+	213.06762	142.2
[M+H-H2O]+	157.10172	132.6
[M+HCOO]-	219.10266	161.8
[M+CH3COO]-	233.11831	181.6
[M+Na-2H]-	195.07913	144.0
[M]+	174.10391	139.0
[M]-	174.10501	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe