CID 15957758

Schembl6086491

Structural Information

Molecular Formula
C22H22Cl2N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)Cl)Cl)C(C)C)C
InChI
InChI=1S/C22H22Cl2N2O3/c1-12(2)19-20(27)25-22(28)26(11-15-8-16(23)10-17(24)9-15)21(19)29-18-6-13(3)5-14(4)7-18/h5-10,12H,11H2,1-4H3,(H,25,27,28)
InChIKey
YNMYREXWCUTOPI-UHFFFAOYSA-N
Compound name
1-[(3,5-dichlorophenyl)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

432.10074 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10802 197.6
[M+Na]+ 455.08996 209.5
[M-H]- 431.09346 203.8
[M+NH4]+ 450.13456 206.2
[M+K]+ 471.06390 201.3
[M+H-H2O]+ 415.09800 188.3
[M+HCOO]- 477.09894 206.4
[M+CH3COO]- 491.11459 227.5
[M+Na-2H]- 453.07541 195.5
[M]+ 432.10019 204.9
[M]- 432.10129 204.9
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