CID 11095793

51318-62-8

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

CCOC(=O)/C=C(\C)/CBr

InChI

InChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h4H,3,5H2,1-2H3/b6-4+

InChIKey

JIPWHZOYUGYXFA-GQCTYLIASA-N

Compound name

ethyl (E)-4-bromo-3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
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	137.8
[M+Na]+	228.983468	148.3
[M-H]-	204.986974	140.9
[M+NH4]+	224.028073	160.4
[M+K]+	244.957408	138.6
[M+H-H2O]+	188.991510	138.4
[M+HCOO]-	250.992451	157.7
[M+CH3COO]-	265.008101	183.2
[M+Na-2H]-	226.968916	143.0
[M]+	205.99370142	157.7
[M]-	205.99479858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe