CID 54689754

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

Structural Information

Molecular Formula
C21H17ClO6
SMILES
CC1=CC2=C(C=C1Cl)C(=C(C(=O)O2)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)O
InChI
InChI=1S/C21H17ClO6/c1-11-8-17-13(10-14(11)22)20(24)19(21(25)28-17)15(23)6-4-12-5-7-16(26-2)18(9-12)27-3/h4-10,24H,1-3H3/b6-4+
InChIKey
YVCKLXZGDDSBGZ-GQCTYLIASA-N
Compound name
6-chloro-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-7-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.07138 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07866 189.2
[M+Na]+ 423.06060 200.7
[M-H]- 399.06410 197.5
[M+NH4]+ 418.10520 200.9
[M+K]+ 439.03454 196.6
[M+H-H2O]+ 383.06864 181.7
[M+HCOO]- 445.06958 204.5
[M+CH3COO]- 459.08523 221.5
[M+Na-2H]- 421.04605 190.8
[M]+ 400.07083 199.3
[M]- 400.07193 199.3
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.