CID 15957750

Schembl6087193

Structural Information

Molecular Formula
C22H22F2N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=C(C=CC(=C3)F)F)C(C)C)C
InChI
InChI=1S/C22H22F2N2O3/c1-12(2)19-20(27)25-22(28)26(11-15-10-16(23)5-6-18(15)24)21(19)29-17-8-13(3)7-14(4)9-17/h5-10,12H,11H2,1-4H3,(H,25,27,28)
InChIKey
APCHEKBBTDACCO-UHFFFAOYSA-N
Compound name
1-[(2,5-difluorophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

400.15985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16713 195.3
[M+Na]+ 423.14907 206.4
[M-H]- 399.15257 199.9
[M+NH4]+ 418.19367 203.5
[M+K]+ 439.12301 199.3
[M+H-H2O]+ 383.15711 183.0
[M+HCOO]- 445.15805 211.5
[M+CH3COO]- 459.17370 225.5
[M+Na-2H]- 421.13452 192.7
[M]+ 400.15930 196.9
[M]- 400.16040 196.9
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

patents stripe