CID 11961450

912809-59-7

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

C/C(=C\Br)/C(=O)OC(C)(C)C

InChI

InChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h5H,1-4H3/b6-5+

InChIKey

BLZTUHDREVWFEC-AATRIKPKSA-N

Compound name

tert-butyl (E)-3-bromo-2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.00989 Da
Monoisotopic Mass: 2.4
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	142.3
[M+Na]+	242.999108	153.1
[M-H]-	219.002614	145.6
[M+NH4]+	238.043713	164.6
[M+K]+	258.973048	143.3
[M+H-H2O]+	203.007150	143.5
[M+HCOO]-	265.008091	160.6
[M+CH3COO]-	279.023741	185.6
[M+Na-2H]-	240.984556	147.7
[M]+	220.00934142	162.1
[M]-	220.01043858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe