CID 10955115

Tert-butyl 2-(bromomethyl)prop-2-enoate

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

CC(C)(C)OC(=O)C(=C)CBr

InChI

InChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h1,5H2,2-4H3

InChIKey

AEZPDFMFNUKVCF-UHFFFAOYSA-N

Compound name

tert-butyl 2-(bromomethyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 149
Patents: 220.00989 Da
Monoisotopic Mass: 2.3
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]+	221.017166	142.2
[M+Na]+	242.999108	152.8
[M-H]-	219.002614	145.4
[M+NH4]+	238.043713	164.4
[M+K]+	258.973048	143.1
[M+H-H2O]+	203.007150	143.3
[M+HCOO]-	265.008091	160.4
[M+CH3COO]-	279.023741	186.3
[M+Na-2H]-	240.984556	147.6
[M]+	220.00934142	162.0
[M]-	220.01043858	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe