CID 15957725

Schembl6086089

Structural Information

Molecular Formula
C23H21N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2C#N)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H21N3O3/c1-4-19-20(21(27)18-10-14(2)9-15(3)11-18)26(23(29)25-22(19)28)13-17-8-6-5-7-16(17)12-24/h5-11H,4,13H2,1-3H3,(H,25,28,29)
InChIKey
NIVUJFNIULPKIH-UHFFFAOYSA-N
Compound name
2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.1583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.165576 197.0
[M+Na]+ 410.147518 208.2
[M-H]- 386.151024 201.2
[M+NH4]+ 405.192123 203.9
[M+K]+ 426.121458 199.9
[M+H-H2O]+ 370.155560 179.9
[M+HCOO]- 432.156501 211.4
[M+CH3COO]- 446.172151 230.3
[M+Na-2H]- 408.132966 195.1
[M]+ 387.15775142 193.6
[M]- 387.15884858 193.6
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