CID 90290

23877-12-5

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

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

InChI

InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3

InChIKey

IGVNJALYNQVQIT-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1645
Patents: 222.02554 Da
Monoisotopic Mass: 2.5
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]+	223.03282	143.7
[M+Na]+	245.01476	154.7
[M-H]-	221.01826	147.2
[M+NH4]+	240.05936	166.1
[M+K]+	260.98870	145.5
[M+H-H2O]+	205.02280	145.3
[M+HCOO]-	267.02374	161.2
[M+CH3COO]-	281.03939	186.8
[M+Na-2H]-	243.00021	151.0
[M]+	222.02499	164.3
[M]-	222.02609	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe