CID 18731787

328933-47-7

Structural Information

Molecular Formula

C₁₄H₁₇BrO₃

SMILES

CC(C(=O)C1=CC=C(C=C1)OC(=O)C(C)(C)C)Br

InChI

InChI=1S/C14H17BrO3/c1-9(15)12(16)10-5-7-11(8-6-10)18-13(17)14(2,3)4/h5-9H,1-4H3

InChIKey

WCOJGOGSLIIZFN-UHFFFAOYSA-N

Compound name

[4-(2-bromopropanoyl)phenyl] 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 312.0361 Da
Monoisotopic Mass: 4.0
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]+	313.04338	163.9
[M+Na]+	335.02532	173.4
[M-H]-	311.02882	169.9
[M+NH4]+	330.06992	182.3
[M+K]+	350.99926	163.4
[M+H-H2O]+	295.03336	163.7
[M+HCOO]-	357.03430	180.9
[M+CH3COO]-	371.04995	202.5
[M+Na-2H]-	333.01077	166.9
[M]+	312.03555	184.7
[M]-	312.03665	184.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe