CID 5280011

1-[(3-chloro-5-methyl-phenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C24H25ClN2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)C)Cl)C(C)C)C
InChI
InChI=1S/C24H25ClN2O3/c1-13(2)20-21(22(28)18-8-14(3)6-15(4)9-18)27(24(30)26-23(20)29)12-17-7-16(5)10-19(25)11-17/h6-11,13H,12H2,1-5H3,(H,26,29,30)
InChIKey
SYZPTSZIFLWCGH-UHFFFAOYSA-N
Compound name
1-[(3-chloro-5-methylphenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.15536 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.16264 199.6
[M+Na]+ 447.14458 210.4
[M-H]- 423.14808 206.5
[M+NH4]+ 442.18918 207.8
[M+K]+ 463.11852 202.6
[M+H-H2O]+ 407.15262 189.9
[M+HCOO]- 469.15356 212.0
[M+CH3COO]- 483.16921 229.8
[M+Na-2H]- 445.13003 196.1
[M]+ 424.15481 205.2
[M]- 424.15591 205.2
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.