CID 197994

Bromoacetopropyl acetate

Structural Information

Molecular Formula

C₇H₁₁BrO₃

SMILES

CC(=O)OCCCC(=O)CBr

InChI

InChI=1S/C7H11BrO3/c1-6(9)11-4-2-3-7(10)5-8/h2-5H2,1H3

InChIKey

AVKQWZGKSJQEAN-UHFFFAOYSA-N

Compound name

(5-bromo-4-oxopentyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.98917 Da
Monoisotopic Mass: 0.9
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]+	222.99645	140.1
[M+Na]+	244.97839	150.4
[M-H]-	220.98189	143.0
[M+NH4]+	240.02299	161.9
[M+K]+	260.95233	141.1
[M+H-H2O]+	204.98643	140.4
[M+HCOO]-	266.98737	160.2
[M+CH3COO]-	281.00302	185.7
[M+Na-2H]-	242.96384	145.3
[M]+	221.98862	161.4
[M]-	221.98972	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe