CID 501669

Chembl144829

Structural Information

Molecular Formula
C17H22O3
SMILES
CC(=CCCC1(CC(=O)C2=C(O1)C=C(C=C2)OC)C)C
InChI
InChI=1S/C17H22O3/c1-12(2)6-5-9-17(3)11-15(18)14-8-7-13(19-4)10-16(14)20-17/h6-8,10H,5,9,11H2,1-4H3
InChIKey
PTLCCRHMOFLHDL-UHFFFAOYSA-N
Compound name
7-methoxy-2-methyl-2-(4-methylpent-3-enyl)-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.1569 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 163.4
[M+Na]+ 297.14612 170.9
[M-H]- 273.14962 168.4
[M+NH4]+ 292.19072 181.9
[M+K]+ 313.12006 169.0
[M+H-H2O]+ 257.15416 157.5
[M+HCOO]- 319.15510 181.4
[M+CH3COO]- 333.17075 201.3
[M+Na-2H]- 295.13157 167.6
[M]+ 274.15635 166.5
[M]- 274.15745 166.5
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

No patent data available for this compound.