CID 15957724

Schembl6086571

Structural Information

Molecular Formula
C23H23N3O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC=CC=C3C#N)C(C)C)C
InChI
InChI=1S/C23H23N3O3/c1-14(2)20-21(27)25-23(28)26(13-18-8-6-5-7-17(18)12-24)22(20)29-19-10-15(3)9-16(4)11-19/h5-11,14H,13H2,1-4H3,(H,25,27,28)
InChIKey
GKEATMNTMDKLII-UHFFFAOYSA-N
Compound name
2-[[6-(3,5-dimethylphenoxy)-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

389.17395 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18123 196.9
[M+Na]+ 412.16317 207.9
[M-H]- 388.16667 201.1
[M+NH4]+ 407.20777 203.8
[M+K]+ 428.13711 200.2
[M+H-H2O]+ 372.17121 179.7
[M+HCOO]- 434.17215 211.2
[M+CH3COO]- 448.18780 230.9
[M+Na-2H]- 410.14862 195.1
[M]+ 389.17340 194.1
[M]- 389.17450 194.1
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