CID 11550568

Tert-butyl 6-bromohexanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CC(C)(C)OC(=O)CCCCCBr

InChI

InChI=1S/C10H19BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h4-8H2,1-3H3

InChIKey

PSELCIMQRLODQE-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 389
Patents: 250.05684 Da
Monoisotopic Mass: 2.9
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	153.6
[M+Na]+	273.046058	163.4
[M-H]-	249.049564	156.3
[M+NH4]+	268.090663	174.8
[M+K]+	289.019998	153.3
[M+H-H2O]+	233.054100	154.1
[M+HCOO]-	295.055041	171.9
[M+CH3COO]-	309.070691	192.0
[M+Na-2H]-	271.031506	158.9
[M]+	250.05629142	175.4
[M]-	250.05738858	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe