CID 3747

Ipriflavone

Structural Information

Molecular Formula
C18H16O3
SMILES
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
InChI
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKey
SFBODOKJTYAUCM-UHFFFAOYSA-N
Compound name
3-phenyl-7-propan-2-yloxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

272
References

7901
Patents

280.10995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 162.9
[M+Na]+ 303.09917 171.9
[M-H]- 279.10267 171.7
[M+NH4]+ 298.14377 178.6
[M+K]+ 319.07311 169.2
[M+H-H2O]+ 263.10721 154.8
[M+HCOO]- 325.10815 184.5
[M+CH3COO]- 339.12380 201.6
[M+Na-2H]- 301.08462 169.3
[M]+ 280.10940 166.7
[M]- 280.11050 166.7
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