CID 4524555

Allyl 2-bromo-2-methylpropionate

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

CC(C)(C(=O)OCC=C)Br

InChI

InChI=1S/C7H11BrO2/c1-4-5-10-6(9)7(2,3)8/h4H,1,5H2,2-3H3

InChIKey

WIPLNCYPGHUSGF-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 265
Patents: 205.99425 Da
Monoisotopic Mass: 2.1
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]+	207.001526	137.4
[M+Na]+	228.983468	148.6
[M-H]-	204.986974	140.7
[M+NH4]+	224.028073	160.2
[M+K]+	244.957408	138.7
[M+H-H2O]+	188.991510	138.7
[M+HCOO]-	250.992451	156.9
[M+CH3COO]-	265.008101	183.3
[M+Na-2H]-	226.968916	144.5
[M]+	205.99370142	157.6
[M]-	205.99479858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe