CID 11171763

Benzyl 2,2-dimethyl-3-oxopropanoate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(C)(C=O)C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14O3/c1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

GHICDGZYOXICST-UHFFFAOYSA-N

Compound name

benzyl 2,2-dimethyl-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 206.0943 Da
Monoisotopic Mass: 2.2
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]+	207.101576	144.8
[M+Na]+	229.083518	151.8
[M-H]-	205.087024	148.4
[M+NH4]+	224.128123	163.8
[M+K]+	245.057458	150.4
[M+H-H2O]+	189.091560	139.1
[M+HCOO]-	251.092501	167.0
[M+CH3COO]-	265.108151	185.1
[M+Na-2H]-	227.068966	151.1
[M]+	206.09375142	147.7
[M]-	206.09484858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe