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

literature stripe

Patent stripe

patents stripe