CID 7010323

Allyl 4-bromobutyrate

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

C=CCOC(=O)CCCBr

InChI

InChI=1S/C7H11BrO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6H2

InChIKey

KGXWKENTBDJHOM-UHFFFAOYSA-N

Compound name

prop-2-enyl 4-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 205.99425 Da
Monoisotopic Mass: 1.8
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	137.1
[M+Na]+	228.983468	147.8
[M-H]-	204.986974	140.0
[M+NH4]+	224.028073	159.6
[M+K]+	244.957408	137.6
[M+H-H2O]+	188.991510	137.7
[M+HCOO]-	250.992451	157.9
[M+CH3COO]-	265.008101	183.1
[M+Na-2H]-	226.968916	143.5
[M]+	205.99370142	157.7
[M]-	205.99479858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe