CID 107318

4654-29-9

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CCC(C)COC(=O)C=CC1=CC=CC=C1

InChI

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

InChIKey

SEGJDCGIQJESDC-UHFFFAOYSA-N

Compound name

2-methylbutyl 3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 218.13068 Da
Monoisotopic Mass: 4.3
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	152.0
[M+Na]+	241.119898	157.5
[M-H]-	217.123404	154.9
[M+NH4]+	236.164503	170.3
[M+K]+	257.093838	155.1
[M+H-H2O]+	201.127940	145.5
[M+HCOO]-	263.128881	173.8
[M+CH3COO]-	277.144531	189.0
[M+Na-2H]-	239.105346	155.0
[M]+	218.13013142	153.8
[M]-	218.13122858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe