CID 54698126

Chembl57618

Structural Information

Molecular Formula
C18H18O3
SMILES
C1CC2=C(C1)OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C18H18O3/c19-17-13-7-4-8-14(13)21-18(20)16(17)15(12-9-10-12)11-5-2-1-3-6-11/h1-3,5-6,12,15,19H,4,7-10H2
InChIKey
WCBCEDICTRUADH-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

282.12558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 158.1
[M+Na]+ 305.11480 167.4
[M-H]- 281.11830 168.9
[M+NH4]+ 300.15940 170.1
[M+K]+ 321.08874 163.6
[M+H-H2O]+ 265.12284 151.7
[M+HCOO]- 327.12378 177.9
[M+CH3COO]- 341.13943 170.4
[M+Na-2H]- 303.10025 161.4
[M]+ 282.12503 160.9
[M]- 282.12613 160.9
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