CID 15956536

Chembl202181

Structural Information

Molecular Formula
C16H9BrO6
SMILES
C1=CC(=CC(=C1)Br)C2=C(OC3=CC(=CC(=C3C2=O)O)O)C(=O)O
InChI
InChI=1S/C16H9BrO6/c17-8-3-1-2-7(4-8)12-14(20)13-10(19)5-9(18)6-11(13)23-15(12)16(21)22/h1-6,18-19H,(H,21,22)
InChIKey
KUSCVTBNHGRQJJ-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.95825 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.96553 173.4
[M+Na]+ 398.94747 185.6
[M-H]- 374.95097 181.4
[M+NH4]+ 393.99207 187.0
[M+K]+ 414.92141 175.3
[M+H-H2O]+ 358.95551 172.0
[M+HCOO]- 420.95645 189.0
[M+CH3COO]- 434.97210 207.6
[M+Na-2H]- 396.93292 178.1
[M]+ 375.95770 194.2
[M]- 375.95880 194.2
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

No patent data available for this compound.