CID 97841

2-propenoic acid, 3-phenyl-, pentyl ester

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

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

InChI

InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3

InChIKey

QDRJCWZGTMRXCL-UHFFFAOYSA-N

Compound name

pentyl 3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1131
Patents: 218.13068 Da
Monoisotopic Mass: 4.4
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]+	219.137956	151.8
[M+Na]+	241.119898	157.5
[M-H]-	217.123404	154.6
[M+NH4]+	236.164503	170.2
[M+K]+	257.093838	154.7
[M+H-H2O]+	201.127940	145.2
[M+HCOO]-	263.128881	174.6
[M+CH3COO]-	277.144531	188.2
[M+Na-2H]-	239.105346	156.0
[M]+	218.13013142	154.2
[M]-	218.13122858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe