CID 254519

Ethyl 2-benzoyl-3-methylbutanoate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCOC(=O)C(C(C)C)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H18O3/c1-4-17-14(16)12(10(2)3)13(15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3

InChIKey

MYNNDDSZHBOSOL-UHFFFAOYSA-N

Compound name

ethyl 2-benzoyl-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 234.1256 Da
Monoisotopic Mass: 3.4
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]+	235.132876	154.6
[M+Na]+	257.114818	159.4
[M-H]-	233.118324	157.6
[M+NH4]+	252.159423	172.0
[M+K]+	273.088758	158.6
[M+H-H2O]+	217.122860	148.2
[M+HCOO]-	279.123801	174.6
[M+CH3COO]-	293.139451	193.5
[M+Na-2H]-	255.100266	155.2
[M]+	234.12505142	156.7
[M]-	234.12614858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe