CID 57803842

891843-95-1

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC1(C2=C(CO1)C=CC(=C2)Br)C

InChI

InChI=1S/C10H11BrO/c1-10(2)9-5-8(11)4-3-7(9)6-12-10/h3-5H,6H2,1-2H3

InChIKey

BTYUSPIFZBXFGY-UHFFFAOYSA-N

Compound name

5-bromo-3,3-dimethyl-1H-2-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 225.99933 Da
Monoisotopic Mass: 2.4
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]+	227.00661	142.3
[M+Na]+	248.98855	155.7
[M-H]-	224.99205	150.7
[M+NH4]+	244.03315	168.0
[M+K]+	264.96249	146.2
[M+H-H2O]+	208.99659	144.2
[M+HCOO]-	270.99753	162.7
[M+CH3COO]-	285.01318	186.2
[M+Na-2H]-	246.97400	150.9
[M]+	225.99878	162.4
[M]-	225.99988	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe