CID 118822

Butanoyl bromide, 3-methyl-

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)Br

InChI

InChI=1S/C5H9BrO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3

InChIKey

LBXKQIWKQYEXRO-UHFFFAOYSA-N

Compound name

3-methylbutanoyl bromide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 163.98367 Da
Monoisotopic Mass: 2.1
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]+	164.990946	127.3
[M+Na]+	186.972888	138.3
[M-H]-	162.976394	130.7
[M+NH4]+	182.017493	151.5
[M+K]+	202.946828	129.2
[M+H-H2O]+	146.980930	128.5
[M+HCOO]-	208.981871	147.4
[M+CH3COO]-	222.997521	177.9
[M+Na-2H]-	184.958336	133.6
[M]+	163.98312142	146.0
[M]-	163.98421858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe