CID 11970491

5-(bromomethyl)-2-furaldehyde

Structural Information

Molecular Formula

SMILES

C1=C(OC(=C1)C=O)CBr

InChI

InChI=1S/C6H5BrO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2

InChIKey

HJYHSCTYDCMXPG-UHFFFAOYSA-N

Compound name

5-(bromomethyl)furan-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 187.9473 Da
Monoisotopic Mass: 0.9
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]+	188.954576	130.1
[M+Na]+	210.936518	143.3
[M-H]-	186.940024	137.5
[M+NH4]+	205.981123	154.1
[M+K]+	226.910458	134.5
[M+H-H2O]+	170.944560	131.3
[M+HCOO]-	232.945501	153.5
[M+CH3COO]-	246.961151	177.5
[M+Na-2H]-	208.921966	138.8
[M]+	187.94675142	151.2
[M]-	187.94784858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe