CID 2758859

34906-84-8

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

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

InChI

InChI=1S/C13H16O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3

InChIKey

CGCCWTUTQYRMIO-UHFFFAOYSA-N

Compound name

ethyl 2-oxo-2-(4-propan-2-ylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 220.10994 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]+	221.11722	148.9
[M+Na]+	243.09916	155.4
[M-H]-	219.10266	152.5
[M+NH4]+	238.14376	167.3
[M+K]+	259.07310	154.4
[M+H-H2O]+	203.10720	142.8
[M+HCOO]-	265.10814	170.3
[M+CH3COO]-	279.12379	190.8
[M+Na-2H]-	241.08461	150.7
[M]+	220.10939	151.7
[M]-	220.11049	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe