CID 3016005

4-bromobutanal

Structural Information

Molecular Formula

SMILES

C(CC=O)CBr

InChI

InChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2

InChIKey

GMZBZKVJMOEKGM-UHFFFAOYSA-N

Compound name

4-bromobutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 567
Patents: 149.96803 Da
Monoisotopic Mass: 0.8
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]+	150.97531	121.4
[M+Na]+	172.95725	133.2
[M-H]-	148.96075	124.8
[M+NH4]+	168.00185	146.2
[M+K]+	188.93119	123.7
[M+H-H2O]+	132.96529	122.7
[M+HCOO]-	194.96623	143.7
[M+CH3COO]-	208.98188	173.6
[M+Na-2H]-	170.94270	130.7
[M]+	149.96748	141.0
[M]-	149.96858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe