CID 545791

Tert-butyl 5-bromopentanoate

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

CC(C)(C)OC(=O)CCCCBr

InChI

InChI=1S/C9H17BrO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4-7H2,1-3H3

InChIKey

UYDIIUHJHUZDME-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 364
Patents: 236.04118 Da
Monoisotopic Mass: 2.5
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]+	237.048456	148.9
[M+Na]+	259.030398	159.1
[M-H]-	235.033904	151.8
[M+NH4]+	254.075003	170.7
[M+K]+	275.004338	149.3
[M+H-H2O]+	219.038440	149.7
[M+HCOO]-	281.039381	167.5
[M+CH3COO]-	295.055031	189.2
[M+Na-2H]-	257.015846	154.8
[M]+	236.04063142	170.4
[M]-	236.04172858	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe