CID 3832489

Benzyl 4-bromobutanoate

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

C1=CC=C(C=C1)COC(=O)CCCBr

InChI

InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

InChIKey

JJUJDJNFXYNOKI-UHFFFAOYSA-N

Compound name

benzyl 4-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 457
Patents: 256.0099 Da
Monoisotopic Mass: 3.0
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]+	257.017176	149.9
[M+Na]+	278.999118	159.6
[M-H]-	255.002624	155.6
[M+NH4]+	274.043723	170.3
[M+K]+	294.973058	149.1
[M+H-H2O]+	239.007160	149.5
[M+HCOO]-	301.008101	170.9
[M+CH3COO]-	315.023751	190.7
[M+Na-2H]-	276.984566	156.6
[M]+	256.00935142	170.4
[M]-	256.01044858	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe