CID 97046902

1264291-66-8

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

CC(C)(C(=O)OCCC#C)Br

InChI

InChI=1S/C8H11BrO2/c1-4-5-6-11-7(10)8(2,3)9/h1H,5-6H2,2-3H3

InChIKey

MOHWQOXHTWRDGD-UHFFFAOYSA-N

Compound name

but-3-ynyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 217.99425 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]+	219.001526	138.2
[M+Na]+	240.983468	151.0
[M-H]-	216.986974	139.6
[M+NH4]+	236.028073	158.1
[M+K]+	256.957408	140.9
[M+H-H2O]+	200.991510	133.2
[M+HCOO]-	262.992451	154.4
[M+CH3COO]-	277.008101	193.1
[M+Na-2H]-	238.968916	144.1
[M]+	217.99370142	151.8
[M]-	217.99479858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe