CID 49771987

3-(4-methoxyphenyl)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]chromen-2-one

Structural Information

Molecular Formula
C25H19F3O3
SMILES
COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)CCC4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C25H19F3O3/c1-30-19-12-10-17(11-13-19)23-21(20-7-2-3-8-22(20)31-24(23)29)14-9-16-5-4-6-18(15-16)25(26,27)28/h2-8,10-13,15H,9,14H2,1H3
InChIKey
UPSWMWTVUFCIFY-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.12863 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13591 203.3
[M+Na]+ 447.11785 213.1
[M-H]- 423.12135 211.0
[M+NH4]+ 442.16245 212.8
[M+K]+ 463.09179 207.3
[M+H-H2O]+ 407.12589 190.2
[M+HCOO]- 469.12683 219.5
[M+CH3COO]- 483.14248 227.7
[M+Na-2H]- 445.10330 206.3
[M]+ 424.12808 204.2
[M]- 424.12918 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.