CID 15957796

Schembl6086926

Structural Information

Molecular Formula
C21H22ClN3O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=NC(=CC=C3)Cl)C(C)C)C
InChI
InChI=1S/C21H22ClN3O3/c1-12(2)18-19(26)24-21(27)25(11-15-6-5-7-17(22)23-15)20(18)28-16-9-13(3)8-14(4)10-16/h5-10,12H,11H2,1-4H3,(H,24,26,27)
InChIKey
ZERFNHATYKEMPW-UHFFFAOYSA-N
Compound name
1-[(6-chloropyridin-2-yl)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

399.13498 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14226 194.1
[M+Na]+ 422.12420 205.3
[M-H]- 398.12770 199.6
[M+NH4]+ 417.16880 201.7
[M+K]+ 438.09814 197.6
[M+H-H2O]+ 382.13224 183.4
[M+HCOO]- 444.13318 206.8
[M+CH3COO]- 458.14883 222.3
[M+Na-2H]- 420.10965 193.8
[M]+ 399.13443 199.7
[M]- 399.13553 199.7
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.