CID 95418

42115-48-0

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCCCOC(=O)C(CC)Br

InChI

InChI=1S/C8H15BrO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6H2,1-2H3

InChIKey

DKZLMRKANVHJGG-UHFFFAOYSA-N

Compound name

butyl 2-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 222.02554 Da
Monoisotopic Mass: 3.1
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]+	223.032816	144.3
[M+Na]+	245.014758	154.1
[M-H]-	221.018264	147.1
[M+NH4]+	240.059363	166.2
[M+K]+	260.988698	144.6
[M+H-H2O]+	205.022800	144.6
[M+HCOO]-	267.023741	163.6
[M+CH3COO]-	281.039391	187.5
[M+Na-2H]-	243.000206	148.9
[M]+	222.02499142	165.3
[M]-	222.02608858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe