CID 54689032

2-pyranone benzyl deriv.

Structural Information

Molecular Formula
C20H18O4
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C20H18O4/c1-23-14-9-10-15-16(11-14)24-20(22)18(19(15)21)17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17,21H,7-8H2,1H3
InChIKey
DXXWPNILFQDFMJ-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

322.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 170.1
[M+Na]+ 345.10972 180.1
[M-H]- 321.11322 181.0
[M+NH4]+ 340.15432 178.7
[M+K]+ 361.08366 176.6
[M+H-H2O]+ 305.11776 161.8
[M+HCOO]- 367.11870 190.0
[M+CH3COO]- 381.13435 181.7
[M+Na-2H]- 343.09517 174.9
[M]+ 322.11995 175.7
[M]- 322.12105 175.7
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