CID 13417132

90971-90-7

Structural Information

Molecular Formula
C9H9BrO3
SMILES
COC1=C(C=C(C=C1)C(=O)CBr)O
InChI
InChI=1S/C9H9BrO3/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,11H,5H2,1H3
InChIKey
CPXKTRDFYCGOSI-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-hydroxy-4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

243.97351 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 142.2
[M+Na]+ 266.96273 153.8
[M-H]- 242.96623 147.6
[M+NH4]+ 262.00733 162.8
[M+K]+ 282.93667 143.3
[M+H-H2O]+ 226.97077 142.4
[M+HCOO]- 288.97171 162.5
[M+CH3COO]- 302.98736 187.3
[M+Na-2H]- 264.94818 148.3
[M]+ 243.97296 162.3
[M]- 243.97406 162.3
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