CID 54678492

4322-58-1

Structural Information

Molecular Formula
C25H15ClO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC=C3Cl)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C25H15ClO6/c26-16-10-4-1-7-13(16)19(20-22(27)14-8-2-5-11-17(14)31-24(20)29)21-23(28)15-9-3-6-12-18(15)32-25(21)30/h1-12,19,27-28H
InChIKey
XJJPVDONOLMSOS-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

55
Patents

446.05573 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06301 203.6
[M+Na]+ 469.04495 215.7
[M-H]- 445.04845 215.4
[M+NH4]+ 464.08955 211.3
[M+K]+ 485.01889 211.8
[M+H-H2O]+ 429.05299 193.6
[M+HCOO]- 491.05393 216.6
[M+CH3COO]- 505.06958 213.9
[M+Na-2H]- 467.03040 208.5
[M]+ 446.05518 211.9
[M]- 446.05628 211.9
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