CID 162345654

Ns00132798

Structural Information

Molecular Formula
C14H11BrO4
SMILES
COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2O)O)Br
InChI
InChI=1S/C14H11BrO4/c1-19-11-7-6-9(14(18)12(11)15)13(17)8-4-2-3-5-10(8)16/h2-7,16,18H,1H3
InChIKey
YWNOPUCUKKWVAL-UHFFFAOYSA-N
Compound name
(3-bromo-2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.98407 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.991346 161.8
[M+Na]+ 344.973288 173.0
[M-H]- 320.976794 169.0
[M+NH4]+ 340.017893 178.5
[M+K]+ 360.947228 161.6
[M+H-H2O]+ 304.981330 160.9
[M+HCOO]- 366.982271 180.4
[M+CH3COO]- 380.997921 199.4
[M+Na-2H]- 342.958736 165.7
[M]+ 321.98352142 181.5
[M]- 321.98461858 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.