CID 76624

3163-24-4

Structural Information

Molecular Formula

C₇H₅Br₃O₂

SMILES

CC1=C(C(=C(C(=C1Br)O)Br)O)Br

InChI

InChI=1S/C7H5Br3O2/c1-2-3(8)6(11)5(10)7(12)4(2)9/h11-12H,1H3

InChIKey

LGNJOSCBEAIVNB-UHFFFAOYSA-N

Compound name

2,4,6-tribromo-5-methylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 357.78397 Da
Monoisotopic Mass: 3.6
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]+	358.79125	137.7
[M+Na]+	380.77319	146.5
[M-H]-	356.77669	142.2
[M+NH4]+	375.81779	152.1
[M+K]+	396.74713	130.6
[M+H-H2O]+	340.78123	152.2
[M+HCOO]-	402.78217	146.8
[M+CH3COO]-	416.79782	218.5
[M+Na-2H]-	378.75864	142.1
[M]+	357.78342	178.1
[M]-	357.78452	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe