CID 15267367

Tert-butyl 2-bromohexanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCCCC(C(=O)OC(C)(C)C)Br

InChI

InChI=1S/C10H19BrO2/c1-5-6-7-8(11)9(12)13-10(2,3)4/h8H,5-7H2,1-4H3

InChIKey

NBXOKFDATKQLMD-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 250.05684 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]+	251.06412	153.6
[M+Na]+	273.04606	163.2
[M-H]-	249.04956	156.4
[M+NH4]+	268.09066	174.8
[M+K]+	289.02000	153.5
[M+H-H2O]+	233.05410	154.2
[M+HCOO]-	295.05504	171.0
[M+CH3COO]-	309.07069	192.8
[M+Na-2H]-	271.03151	157.8
[M]+	250.05629	174.8
[M]-	250.05739	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe