CID 294567

Isoamyl alpha-bromophenylacetate

Structural Information

Molecular Formula

C₁₃H₁₇BrO₂

SMILES

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

InChI

InChI=1S/C13H17BrO2/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

InChIKey

CKPGTYLPMYKUDW-UHFFFAOYSA-N

Compound name

3-methylbutyl 2-bromo-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.0412 Da
Monoisotopic Mass: 4.3
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]+	285.04848	160.2
[M+Na]+	307.03042	168.6
[M-H]-	283.03392	165.7
[M+NH4]+	302.07502	179.4
[M+K]+	323.00436	158.4
[M+H-H2O]+	267.03846	159.5
[M+HCOO]-	329.03940	178.6
[M+CH3COO]-	343.05505	197.9
[M+Na-2H]-	305.01587	163.4
[M]+	284.04065	180.1
[M]-	284.04175	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe