CID 324099

Comaparvin

Structural Information

Molecular Formula
C17H16O5
SMILES
CCCC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O1)OC)O)O
InChI
InChI=1S/C17H16O5/c1-3-4-11-8-13(20)16-12(19)6-9-5-10(18)7-14(21-2)15(9)17(16)22-11/h5-8,19-20H,3-4H2,1-2H3
InChIKey
YDCMZZSXXPUNHD-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-10-methoxy-2-propylbenzo[h]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

300.09976 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 165.2
[M+Na]+ 323.08898 177.3
[M-H]- 299.09248 170.4
[M+NH4]+ 318.13358 180.9
[M+K]+ 339.06292 174.2
[M+H-H2O]+ 283.09702 158.3
[M+HCOO]- 345.09796 185.1
[M+CH3COO]- 359.11361 202.8
[M+Na-2H]- 321.07443 172.2
[M]+ 300.09921 172.7
[M]- 300.10031 172.7
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.