CID 76158

1-(3,5-dibromo-4-hydroxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C8H6Br2O2
SMILES
CC(=O)C1=CC(=C(C(=C1)Br)O)Br
InChI
InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey
ZNWPTJSBHHIXLJ-UHFFFAOYSA-N
Compound name
1-(3,5-dibromo-4-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

217
Patents

291.87344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.88072 137.9
[M+Na]+ 314.86266 149.4
[M-H]- 290.86616 144.1
[M+NH4]+ 309.90726 156.9
[M+K]+ 330.83660 133.9
[M+H-H2O]+ 274.87070 146.0
[M+HCOO]- 336.87164 153.1
[M+CH3COO]- 350.88729 201.3
[M+Na-2H]- 312.84811 143.7
[M]+ 291.87289 171.8
[M]- 291.87399 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe