CID 15957732

Schembl6085834

Structural Information

Molecular Formula
C24H23N3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=CC=C3)C#N)C(C)C)C
InChI
InChI=1S/C24H23N3O3/c1-14(2)20-21(22(28)19-9-15(3)8-16(4)10-19)27(24(30)26-23(20)29)13-18-7-5-6-17(11-18)12-25/h5-11,14H,13H2,1-4H3,(H,26,29,30)
InChIKey
GZUAZRBFNOCXSA-UHFFFAOYSA-N
Compound name
3-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

401.17395 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18123 200.8
[M+Na]+ 424.16317 211.3
[M-H]- 400.16667 204.9
[M+NH4]+ 419.20777 207.1
[M+K]+ 440.13711 203.4
[M+H-H2O]+ 384.17121 183.7
[M+HCOO]- 446.17215 214.0
[M+CH3COO]- 460.18780 233.7
[M+Na-2H]- 422.14862 197.5
[M]+ 401.17340 197.2
[M]- 401.17450 197.2
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

patents stripe