CID 85140

5-bromopentyl acetate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CC(=O)OCCCCCBr

InChI

InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3

InChIKey

JIHJLQWUVZUKCH-UHFFFAOYSA-N

Compound name

5-bromopentyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 208.00989 Da
Monoisotopic Mass: 2.4
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	139.0
[M+Na]+	230.99911	140.1
[M+NH4]+	226.04371	143.0
[M+K]+	246.97305	140.5
[M-H]-	207.00261	136.9
[M+Na-2H]-	228.98456	139.5
[M]+	208.00934	137.1
[M]-	208.01044	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe