CID 13124118

Tert-butyl 2-bromobutanoate

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCC(C(=O)OC(C)(C)C)Br

InChI

InChI=1S/C8H15BrO2/c1-5-6(9)7(10)11-8(2,3)4/h6H,5H2,1-4H3

InChIKey

RIUJWUWLGXBICR-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 400
Patents: 222.02554 Da
Monoisotopic Mass: 2.8
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	144.2
[M+Na]+	245.01476	154.5
[M-H]-	221.01826	147.4
[M+NH4]+	240.05936	166.4
[M+K]+	260.98870	145.4
[M+H-H2O]+	205.02280	145.2
[M+HCOO]-	267.02374	162.2
[M+CH3COO]-	281.03939	187.2
[M+Na-2H]-	243.00021	149.5
[M]+	222.02499	164.7
[M]-	222.02609	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe