CID 16728413

Chembl2259977

Structural Information

Molecular Formula

C₁₀H₉Br₃O₂

SMILES

CC1(CC2=C(O1)C(=C(C(=C2Br)Br)Br)O)C

InChI

InChI=1S/C10H9Br3O2/c1-10(2)3-4-5(11)6(12)7(13)8(14)9(4)15-10/h14H,3H2,1-2H3

InChIKey

HFUKPEFZPDENLM-UHFFFAOYSA-N

Compound name

4,5,6-tribromo-2,2-dimethyl-3H-1-benzofuran-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 397.81528 Da
Monoisotopic Mass: 4.3
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]+	398.82256	151.6
[M+Na]+	420.80450	160.8
[M-H]-	396.80800	157.8
[M+NH4]+	415.84910	167.6
[M+K]+	436.77844	146.7
[M+H-H2O]+	380.81254	167.4
[M+HCOO]-	442.81348	160.3
[M+CH3COO]-	456.82913	223.1
[M+Na-2H]-	418.78995	155.9
[M]+	397.81473	193.6
[M]-	397.81583	193.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.