CID 54680842

4-hydroxy-3-(4-phenylbutyl)-2h-chromen-2-one

Structural Information

Molecular Formula
C19H18O3
SMILES
C1=CC=C(C=C1)CCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H18O3/c20-18-15-11-6-7-13-17(15)22-19(21)16(18)12-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,11,13,20H,4-5,10,12H2
InChIKey
AVRIFGSNWOMHIF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(4-phenylbutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

294.12558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13286 167.7
[M+Na]+ 317.11480 176.1
[M-H]- 293.11830 174.8
[M+NH4]+ 312.15940 182.2
[M+K]+ 333.08874 171.8
[M+H-H2O]+ 277.12284 159.5
[M+HCOO]- 339.12378 188.5
[M+CH3COO]- 353.13943 201.2
[M+Na-2H]- 315.10025 174.3
[M]+ 294.12503 170.7
[M]- 294.12613 170.7
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