CID 15365755

2-phenylhex-5-enoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

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

InChI

InChI=1S/C12H14O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2,(H,13,14)

InChIKey

LXIOHNZHJXHBTO-UHFFFAOYSA-N

Compound name

2-phenylhex-5-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 190.09938 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]+	191.106656	142.8
[M+Na]+	213.088598	148.6
[M-H]-	189.092104	144.6
[M+NH4]+	208.133203	161.4
[M+K]+	229.062538	145.8
[M+H-H2O]+	173.096640	137.0
[M+HCOO]-	235.097581	163.8
[M+CH3COO]-	249.113231	181.7
[M+Na-2H]-	211.074046	146.5
[M]+	190.09883142	142.1
[M]-	190.09992858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe