CID 17969418

Schembl5589842

Structural Information

Molecular Formula

C₈H₈Br₂O₂

SMILES

CC(C1=C(C(=CC=C1)O)O)(Br)Br

InChI

InChI=1S/C8H8Br2O2/c1-8(9,10)5-3-2-4-6(11)7(5)12/h2-4,11-12H,1H3

InChIKey

ATPLROKJLRXPKV-UHFFFAOYSA-N

Compound name

3-(1,1-dibromoethyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 293.8891 Da
Monoisotopic Mass: 2.9
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]+	294.896376	143.8
[M+Na]+	316.878318	154.5
[M-H]-	292.881824	148.7
[M+NH4]+	311.922923	162.1
[M+K]+	332.852258	138.6
[M+H-H2O]+	276.886360	152.2
[M+HCOO]-	338.887301	157.1
[M+CH3COO]-	352.902951	198.8
[M+Na-2H]-	314.863766	150.7
[M]+	293.88855142	176.5
[M]-	293.88964858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe