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: 35
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]+	180.98587	130.1
[M+Na]+	202.96781	131.5
[M+NH4]+	198.01241	134.4
[M+K]+	218.94175	132.4
[M-H]-	178.97131	128.1
[M+Na-2H]-	200.95326	131.2
[M]+	179.97804	128.3
[M]-	179.97914	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe