CID 507035

6-bromo-2,2-dimethyl-3h-benzofuran-4,7-dione

Structural Information

Molecular Formula

C₁₀H₉BrO₃

SMILES

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

InChI

InChI=1S/C10H9BrO3/c1-10(2)4-5-7(12)3-6(11)8(13)9(5)14-10/h3H,4H2,1-2H3

InChIKey

JSIIEARZOCCXQI-UHFFFAOYSA-N

Compound name

6-bromo-2,2-dimethyl-3H-1-benzofuran-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 255.97351 Da
Monoisotopic Mass: 1.8
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]+	256.98079	144.4
[M+Na]+	278.96273	158.7
[M-H]-	254.96623	153.1
[M+NH4]+	274.00733	169.2
[M+K]+	294.93667	149.2
[M+H-H2O]+	238.97077	146.7
[M+HCOO]-	300.97171	164.1
[M+CH3COO]-	314.98736	191.0
[M+Na-2H]-	276.94818	151.4
[M]+	255.97296	165.4
[M]-	255.97406	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe