CID 54689751

6-chloro-4-hydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-methyl-chromen-2-one

Structural Information

Molecular Formula
C19H13ClO5
SMILES
CC1=CC2=C(C=C1Cl)C(=C(C(=O)O2)C(=O)/C=C/C3=CC=C(C=C3)O)O
InChI
InChI=1S/C19H13ClO5/c1-10-8-16-13(9-14(10)20)18(23)17(19(24)25-16)15(22)7-4-11-2-5-12(21)6-3-11/h2-9,21,23H,1H3/b7-4+
InChIKey
FXAONQAEHBUEBM-QPJJXVBHSA-N
Compound name
6-chloro-4-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04517 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05245 177.8
[M+Na]+ 379.03439 189.2
[M-H]- 355.03789 184.8
[M+NH4]+ 374.07899 190.5
[M+K]+ 395.00833 183.7
[M+H-H2O]+ 339.04243 171.2
[M+HCOO]- 401.04337 192.2
[M+CH3COO]- 415.05902 209.8
[M+Na-2H]- 377.01984 180.5
[M]+ 356.04462 183.6
[M]- 356.04572 183.6
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.