CID 54682858

Chembl291483

Structural Information

Molecular Formula
C19H20O3
SMILES
C1CCC2=C(C1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C19H20O3/c20-18-14-8-4-5-9-15(14)22-19(21)17(18)16(13-10-11-13)12-6-2-1-3-7-12/h1-3,6-7,13,16,20H,4-5,8-11H2
InChIKey
LJOVMNAKZORNRH-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

296.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14852 163.6
[M+Na]+ 319.13046 171.6
[M-H]- 295.13396 173.7
[M+NH4]+ 314.17506 173.0
[M+K]+ 335.10440 168.1
[M+H-H2O]+ 279.13850 155.6
[M+HCOO]- 341.13944 181.1
[M+CH3COO]- 355.15509 174.6
[M+Na-2H]- 317.11591 167.8
[M]+ 296.14069 164.4
[M]- 296.14179 164.4
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.