CID 11276775

Tert-butyl 2-bromo-4-methylpentanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

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

InChI

InChI=1S/C10H19BrO2/c1-7(2)6-8(11)9(12)13-10(3,4)5/h7-8H,6H2,1-5H3

InChIKey

GUEMBXJPCMQKJW-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromo-4-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 250.05684 Da
Monoisotopic Mass: 3.6
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]+	251.064116	153.4
[M+Na]+	273.046058	162.7
[M-H]-	249.049564	156.3
[M+NH4]+	268.090663	174.4
[M+K]+	289.019998	153.4
[M+H-H2O]+	233.054100	154.0
[M+HCOO]-	295.055041	169.8
[M+CH3COO]-	309.070691	193.6
[M+Na-2H]-	271.031506	156.4
[M]+	250.05629142	173.9
[M]-	250.05738858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe