CID 22990281

Tert-butyl 3-(2-bromophenyl)propanoate

Structural Information

Molecular Formula

C₁₃H₁₇BrO₂

SMILES

CC(C)(C)OC(=O)CCC1=CC=CC=C1Br

InChI

InChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3

InChIKey

BPSDVDZTQITVQY-UHFFFAOYSA-N

Compound name

tert-butyl 3-(2-bromophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 284.0412 Da
Monoisotopic Mass: 3.7
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	158.9
[M+Na]+	307.03042	169.2
[M-H]-	283.03392	165.0
[M+NH4]+	302.07502	178.8
[M+K]+	323.00436	158.6
[M+H-H2O]+	267.03846	159.0
[M+HCOO]-	329.03940	177.8
[M+CH3COO]-	343.05505	197.0
[M+Na-2H]-	305.01587	164.6
[M]+	284.04065	179.9
[M]-	284.04175	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe