CID 112450

61889-11-0

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-3-11(2)10-15-13(14)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3

InChIKey

CTASGNLIGDMFEW-UHFFFAOYSA-N

Compound name

2-methylbutyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 206.13068 Da
Monoisotopic Mass: 3.6
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]+	207.13796	148.6
[M+Na]+	229.11990	154.1
[M-H]-	205.12340	151.6
[M+NH4]+	224.16450	167.4
[M+K]+	245.09384	152.6
[M+H-H2O]+	189.12794	142.2
[M+HCOO]-	251.12888	170.5
[M+CH3COO]-	265.14453	187.6
[M+Na-2H]-	227.10535	152.1
[M]+	206.13013	150.8
[M]-	206.13123	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe