CID 9813859

Schembl18765453

Structural Information

Molecular Formula

C₁₆H₂₀O₃

SMILES

CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)C2CC2

InChI

InChI=1S/C16H20O3/c1-4-19-15(18)16(2,3)13-9-7-12(8-10-13)14(17)11-5-6-11/h7-11H,4-6H2,1-3H3

InChIKey

PLUQJOSTYJDNDS-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 260.14124 Da
Monoisotopic Mass: 3.1
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]+	261.14852	158.1
[M+Na]+	283.13046	165.7
[M-H]-	259.13396	165.4
[M+NH4]+	278.17506	170.2
[M+K]+	299.10440	163.0
[M+H-H2O]+	243.13850	151.5
[M+HCOO]-	305.13944	178.5
[M+CH3COO]-	319.15509	200.3
[M+Na-2H]-	281.11591	161.1
[M]+	260.14069	163.2
[M]-	260.14179	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe