CID 60146231

1393330-36-3

Structural Information

Molecular Formula

C₉H₁₇BrO₃

SMILES

CC(C)(C)OC(=O)CCOCCBr

InChI

InChI=1S/C9H17BrO3/c1-9(2,3)13-8(11)4-6-12-7-5-10/h4-7H2,1-3H3

InChIKey

KRGOEVTUVNSLIG-UHFFFAOYSA-N

Compound name

tert-butyl 3-(2-bromoethoxy)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 252.03612 Da
Monoisotopic Mass: 1.6
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]+	253.04340	151.5
[M+Na]+	275.02534	161.5
[M-H]-	251.02884	154.3
[M+NH4]+	270.06994	172.5
[M+K]+	290.99928	152.1
[M+H-H2O]+	235.03338	151.9
[M+HCOO]-	297.03432	170.2
[M+CH3COO]-	311.04997	191.0
[M+Na-2H]-	273.01079	157.4
[M]+	252.03557	174.3
[M]-	252.03667	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe