CID 9931101

Rm-6427

Structural Information

Molecular Formula
C18H13BrO6
SMILES
CCOC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C18H13BrO6/c1-2-24-18(23)17-14(9-4-3-5-10(19)6-9)16(22)15-12(21)7-11(20)8-13(15)25-17/h3-8,20-21H,2H2,1H3
InChIKey
PXFKQPIDCKZUID-UHFFFAOYSA-N
Compound name
ethyl 3-(3-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

403.98956 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99684 182.2
[M+Na]+ 426.97878 194.1
[M-H]- 402.98228 191.1
[M+NH4]+ 422.02338 195.5
[M+K]+ 442.95272 184.2
[M+H-H2O]+ 386.98682 180.2
[M+HCOO]- 448.98776 198.6
[M+CH3COO]- 463.00341 214.4
[M+Na-2H]- 424.96423 186.3
[M]+ 403.98901 205.2
[M]- 403.99011 205.2
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

patents stripe