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

literature stripe

Patent stripe

patents stripe