CID 256128

55666-43-8

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CC(C)(C)OC(=O)CCBr

InChI

InChI=1S/C7H13BrO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3

InChIKey

RMWVUWLBLWBQDS-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1225
Patents: 208.00989 Da
Monoisotopic Mass: 1.8
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]+	209.017166	139.5
[M+Na]+	230.999108	150.5
[M-H]-	207.002614	142.8
[M+NH4]+	226.043713	162.3
[M+K]+	246.973048	141.2
[M+H-H2O]+	191.007150	140.7
[M+HCOO]-	253.008091	158.8
[M+CH3COO]-	267.023741	183.6
[M+Na-2H]-	228.984556	146.5
[M]+	208.00934142	160.3
[M]-	208.01043858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe