CID 103403

2-penten-1-ol, benzoate, (2z)-

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

CCC=CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H14O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h3-9H,2,10H2,1H3

InChIKey

CSDCIXOZTUVBQA-UHFFFAOYSA-N

Compound name

pent-2-enyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 190.09938 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]+	191.106656	142.4
[M+Na]+	213.088598	149.0
[M-H]-	189.092104	145.6
[M+NH4]+	208.133203	161.9
[M+K]+	229.062538	146.7
[M+H-H2O]+	173.096640	136.3
[M+HCOO]-	235.097581	165.9
[M+CH3COO]-	249.113231	182.2
[M+Na-2H]-	211.074046	147.8
[M]+	190.09883142	144.1
[M]-	190.09992858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe