CID 5280052

Schembl6634103

Structural Information

Molecular Formula
C23H25N3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=C(C=C3)N)C(C)C)C
InChI
InChI=1S/C23H25N3O3/c1-13(2)19-20(21(27)17-10-14(3)9-15(4)11-17)26(23(29)25-22(19)28)12-16-5-7-18(24)8-6-16/h5-11,13H,12,24H2,1-4H3,(H,25,28,29)
InChIKey
XSVPQWILVWFFHZ-UHFFFAOYSA-N
Compound name
1-[(4-aminophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

391.1896 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19688 196.8
[M+Na]+ 414.17882 205.5
[M-H]- 390.18232 203.2
[M+NH4]+ 409.22342 204.4
[M+K]+ 430.15276 198.9
[M+H-H2O]+ 374.18686 186.2
[M+HCOO]- 436.18780 214.4
[M+CH3COO]- 450.20345 227.0
[M+Na-2H]- 412.16427 194.2
[M]+ 391.18905 197.5
[M]- 391.19015 197.5
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