CID 21202084

Bromomethyl butanoate

Structural Information

Molecular Formula

SMILES

CCCC(=O)OCBr

InChI

InChI=1S/C5H9BrO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3

InChIKey

KSBKJOHUPSXBMP-UHFFFAOYSA-N

Compound name

bromomethyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 179.97859 Da
Monoisotopic Mass: 1.8
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]+	180.985866	129.6
[M+Na]+	202.967808	140.8
[M-H]-	178.971314	132.9
[M+NH4]+	198.012413	153.2
[M+K]+	218.941748	131.7
[M+H-H2O]+	162.975850	130.5
[M+HCOO]-	224.976791	150.9
[M+CH3COO]-	238.992441	178.3
[M+Na-2H]-	200.953256	137.1
[M]+	179.97804142	150.2
[M]-	179.97913858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe