CID 54718239

3-dimeobz-8me4ohbzpyran2one

Structural Information

Molecular Formula
C19H18O5
SMILES
CC1=C2C(=CC=C1)C(=C(C(=O)O2)CC3=CC(=C(C=C3)OC)OC)O
InChI
InChI=1S/C19H18O5/c1-11-5-4-6-13-17(20)14(19(21)24-18(11)13)9-12-7-8-15(22-2)16(10-12)23-3/h4-8,10,20H,9H2,1-3H3
InChIKey
AWGFCFGONLODLG-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-8-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.11542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 174.1
[M+Na]+ 349.10464 184.7
[M-H]- 325.10814 182.4
[M+NH4]+ 344.14924 187.9
[M+K]+ 365.07858 182.2
[M+H-H2O]+ 309.11268 165.8
[M+HCOO]- 371.11362 195.0
[M+CH3COO]- 385.12927 209.5
[M+Na-2H]- 347.09009 178.7
[M]+ 326.11487 181.2
[M]- 326.11597 181.2
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.