CID 281254

Methyl 4-phenylbutanoate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

COC(=O)CCCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

InChIKey

YRYZGVBKMWFWGT-UHFFFAOYSA-N

Compound name

methyl 4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 1101
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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]+	179.106656	138.9
[M+Na]+	201.088598	145.6
[M-H]-	177.092104	142.3
[M+NH4]+	196.133203	159.0
[M+K]+	217.062538	144.1
[M+H-H2O]+	161.096640	132.9
[M+HCOO]-	223.097581	162.6
[M+CH3COO]-	237.113231	180.7
[M+Na-2H]-	199.074046	144.9
[M]+	178.09883142	141.1
[M]-	178.09992858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe