CID 118388

4-bromo-1-butanol

Structural Information

Molecular Formula

SMILES

C(CCBr)CO

InChI

InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2

InChIKey

SIJLYRDVTMMSIP-UHFFFAOYSA-N

Compound name

4-bromobutan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5084
Patents: 151.98367 Da
Monoisotopic Mass: 0.6
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]+	152.990946	124.5
[M+Na]+	174.972888	135.5
[M-H]-	150.976394	126.4
[M+NH4]+	170.017493	148.5
[M+K]+	190.946828	125.5
[M+H-H2O]+	134.980930	125.8
[M+HCOO]-	196.981871	145.1
[M+CH3COO]-	210.997521	171.9
[M+Na-2H]-	172.958336	133.1
[M]+	151.98312142	142.8
[M]-	151.98421858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe