CID 316888

Ethyl 4-bromopentanoate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCOC(=O)CCC(C)Br

InChI

InChI=1S/C7H13BrO2/c1-3-10-7(9)5-4-6(2)8/h6H,3-5H2,1-2H3

InChIKey

CTVCPHLFHPQRNF-UHFFFAOYSA-N

Compound name

ethyl 4-bromopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 208.00989 Da
Monoisotopic Mass: 2.0
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]+	209.01717	139.6
[M+Na]+	230.99911	149.8
[M-H]-	207.00261	142.6
[M+NH4]+	226.04371	162.1
[M+K]+	246.97305	140.5
[M+H-H2O]+	191.00715	140.1
[M+HCOO]-	253.00809	159.3
[M+CH3COO]-	267.02374	184.7
[M+Na-2H]-	228.98456	144.7
[M]+	208.00934	160.2
[M]-	208.01044	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe