CID 2735546

59443-15-1

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
CC(=O)C1=C(C(=CC(=C1)Cl)Br)O
InChI
InChI=1S/C8H6BrClO2/c1-4(11)6-2-5(10)3-7(9)8(6)12/h2-3,12H,1H3
InChIKey
FFAVKFQPEOGJOA-UHFFFAOYSA-N
Compound name
1-(3-bromo-5-chloro-2-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

247.92397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 138.4
[M+Na]+ 270.91319 152.5
[M-H]- 246.91669 144.3
[M+NH4]+ 265.95779 160.2
[M+K]+ 286.88713 139.7
[M+H-H2O]+ 230.92123 140.2
[M+HCOO]- 292.92217 154.6
[M+CH3COO]- 306.93782 187.2
[M+Na-2H]- 268.89864 144.2
[M]+ 247.92342 159.1
[M]- 247.92452 159.1
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