CID 11956010

Schembl133010

Structural Information

Molecular Formula
C15H11BrO4
SMILES
C1C(C(=O)C2=C(O1)C(=C(C=C2)O)Br)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H11BrO4/c16-13-12(18)6-5-10-14(19)11(7-20-15(10)13)8-1-3-9(17)4-2-8/h1-6,11,17-18H,7H2
InChIKey
ZPWCRYNPUYNALX-UHFFFAOYSA-N
Compound name
8-bromo-7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

333.98407 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.99135 167.2
[M+Na]+ 356.97329 178.5
[M-H]- 332.97679 175.7
[M+NH4]+ 352.01789 183.3
[M+K]+ 372.94723 167.7
[M+H-H2O]+ 316.98133 166.4
[M+HCOO]- 378.98227 182.6
[M+CH3COO]- 392.99792 180.3
[M+Na-2H]- 354.95874 172.7
[M]+ 333.98352 185.1
[M]- 333.98462 185.1
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